2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid

C25H19N3O3 — CID 70025907

IUPAC2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid
SMILESN#Cc1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccccc4C(=O)O)cc3)cc12
InChIInChI=1S/C25H19N3O3/c26-14-19-15-28-23-10-5-16(13-22(19)23)11-12-27-24(29)18-8-6-17(7-9-18)20-3-1-2-4-21(20)25(30)31/h1-10,13,15,28H,11-12H2,(H,27,29)(H,30,31)
InChIKeyFXECELBQRWRCMP-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.38
Rot. Bonds6

About 2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid

2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid (PubChem CID 70025907) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid
PubChem CID70025907
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid
SMILESN#Cc1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccccc4C(=O)O)cc3)cc12
InChIInChI=1S/C25H19N3O3/c26-14-19-15-28-23-10-5-16(13-22(19)23)11-12-27-24(29)18-8-6-17(7-9-18)20-3-1-2-4-21(20)25(30)31/h1-10,13,15,28H,11-12H2,(H,27,29)(H,30,31)
InChIKeyFXECELBQRWRCMP-UHFFFAOYSA-N
XLogP4.38
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid
CID 70025457
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 18617617
4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide
CID 18617558
4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide
CID 70029030
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-cyanophenyl)benzamide
CID 67973487
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-furo[3,2-c]pyridin-2-ylbenzamide
CID 18617847
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide
CID 18617736
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 18617516
N-[2-[2-(2-phenylphenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide
CID 66766352
4-benzyl-N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzamide
CID 67974521
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide
CID 135418493

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid (CID 70025907) is 2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid is N#Cc1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccccc4C(=O)O)cc3)cc12.
What is the InChIKey of 2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid?
The InChIKey is FXECELBQRWRCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c26-14-19-15-28-23-10-5-16(13-22(19)23)11-12-27-24(29)18-8-6-17(7-9-18)20-3-1-2-4-21(20)25(30)31/h1-10,13,15,28H,11-12H2,(H,27,29)(H,30,31).
What are the key properties of 2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid?
2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid has a molecular weight of 409.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 70025907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).