ChemFOnt: Showing chemical card for Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy- (CFc000235709)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:38 UTC

Chemfont ID

CFc000235709

Molecule Identification

Common Name

Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-

Definition

5-hydroxy-6-(C-hydroxycarbonimidoyl)-4-methoxy-3H,6H,7H,8H-pyrrolo[3,2-e]indole-2-carboxylic acid belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on 5-hydroxy-6-(C-hydroxycarbonimidoyl)-4-methoxy-3H,6H,7H,8H-pyrrolo[3,2-e]indole-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Hydroxy-6-(C-hydroxycarbonimidoyl)-4-methoxy-3H,6H,7H,8H-pyrrolo[3,2-e]indole-2-carboxylate	Generator

Chemical Formula

C₁₃H₁₃N₃O₅

Average Molecular Weight

291.263

Monoisotopic Molecular Weight

291.085520531

IUPAC Name

6-carbamoyl-5-hydroxy-4-methoxy-3H,6H,7H,8H-pyrrolo[3,2-e]indole-2-carboxylic acid

Traditional Name

6-carbamoyl-5-hydroxy-4-methoxy-3H,7H,8H-pyrrolo[3,2-e]indole-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C2NC(=CC2=C2CCN(C(N)=O)C2=C1O)C(O)=O

InChI Identifier

InChI=1S/C13H13N3O5/c1-21-11-8-6(4-7(15-8)12(18)19)5-2-3-16(13(14)20)9(5)10(11)17/h4,15,17H,2-3H2,1H3,(H2,14,20)(H,18,19)

InChI Key

TYNSUEXNGLNQSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Pyrroloindole
Hydroxyindole
Indole
Anisole
Pyrrole-2-carboxylic acid
Pyrrole-2-carboxylic acid or derivatives
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carbonic acid derivative
Urea
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Endogenous

Endogenous (HMDB: HMDB0256184)

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1 g/L	ALOGPS
logP	0.43	ALOGPS
logP	-0.0035	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	5.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.88 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.69 m³·mol⁻¹	ChemAxon
Polarizability	28.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256184

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

171748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy- (CFc000235709)

MOL for CFc000235709 (Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-)

3D MOL for CFc000235709 (Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-)

3D SDF for CFc000235709 (Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-)

3D-SDF for CFc000235709 (Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-)

PDB for CFc000235709 (Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-)

3D PDB for CFc000235709 (Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-)

SMILES for CFc000235709 (Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-)

INCHI for CFc000235709 (Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-)

Structure for CFc000235709 (Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-)

3D Structure for CFc000235709 (Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-)