ChemFOnt: Showing chemical card for 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid (CFc000231805)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:00:28 UTC

Chemfont ID

CFc000231805

Molecule Identification

Common Name

4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid

Definition

4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid, also known as 4-(3-(3-(bis(4-isobutylphenyl)methylamino)benzoyl)-1H-indol-1-yl)butyric acid, belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group. Based on a literature review very few articles have been published on 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoate	Generator
4-{3-[3-({bis[4-(2-methylpropyl)phenyl]methyl}amino)benzoyl]-1H-indol-1-yl}butanoate	HMDB
4-(3-(3-(Bis(4-isobutylphenyl)methylamino)benzoyl)-1H-indol-1-yl)butyric acid	HMDB

Chemical Formula

C₄₀H₄₄N₂O₃

Average Molecular Weight

600.803

Monoisotopic Molecular Weight

600.335193285

IUPAC Name

4-{3-[3-({bis[4-(2-methylpropyl)phenyl]methyl}amino)benzoyl]-1H-indol-1-yl}butanoic acid

Traditional Name

4-{3-[3-({bis[4-(2-methylpropyl)phenyl]methyl}amino)benzoyl]indol-1-yl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC1=CC=C(C=C1)C(NC1=CC=CC(=C1)C(=O)C1=CN(CCCC(O)=O)C2=CC=CC=C12)C1=CC=C(CC(C)C)C=C1

InChI Identifier

InChI=1S/C40H44N2O3/c1-27(2)23-29-14-18-31(19-15-29)39(32-20-16-30(17-21-32)24-28(3)4)41-34-10-7-9-33(25-34)40(45)36-26-42(22-8-13-38(43)44)37-12-6-5-11-35(36)37/h5-7,9-12,14-21,25-28,39,41H,8,13,22-24H2,1-4H3,(H,43,44)

InChI Key

LACIBZRFAYFTOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
Diphenylmethane
Aryl-phenylketone
Indolecarboxylic acid derivative
N-alkylindole
Indole
Phenylpropane
Benzoyl
Aryl ketone
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Vinylogous amide
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Ketone
Amino acid
Secondary amine
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
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

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.0e-05 g/L	ALOGPS
logP	7.8	ALOGPS
logP	10.12	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	1.86	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.33 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	184.83 m³·mol⁻¹	ChemAxon
Polarizability	71.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0252276

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

155021

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

178077

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid (CFc000231805)

MOL for CFc000231805 (4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid)

3D MOL for CFc000231805 (4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid)

3D SDF for CFc000231805 (4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid)

3D-SDF for CFc000231805 (4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid)

PDB for CFc000231805 (4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid)

3D PDB for CFc000231805 (4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid)

SMILES for CFc000231805 (4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid)

INCHI for CFc000231805 (4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid)

Structure for CFc000231805 (4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid)

3D Structure for CFc000231805 (4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid)