3-[(4-cyanoindol-1-yl)methyl]benzoic acid

C17H12N2O2 — CID 107918513

IUPAC3-[(4-cyanoindol-1-yl)methyl]benzoic acid
SMILESN#Cc1cccc2c1ccn2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H12N2O2/c18-10-14-5-2-6-16-15(14)7-8-19(16)11-12-3-1-4-13(9-12)17(20)21/h1-9H,11H2,(H,20,21)
InChIKeyRYAHIRJUCLWRIZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.26
Rot. Bonds3

About 3-[(4-cyanoindol-1-yl)methyl]benzoic acid

3-[(4-cyanoindol-1-yl)methyl]benzoic acid (PubChem CID 107918513) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[(4-cyanoindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-cyanoindol-1-yl)methyl]benzoic acid
PubChem CID107918513
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name3-[(4-cyanoindol-1-yl)methyl]benzoic acid
SMILESN#Cc1cccc2c1ccn2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H12N2O2/c18-10-14-5-2-6-16-15(14)7-8-19(16)11-12-3-1-4-13(9-12)17(20)21/h1-9H,11H2,(H,20,21)
InChIKeyRYAHIRJUCLWRIZ-UHFFFAOYSA-N
XLogP3.26
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
2-(4-cyanoindol-1-yl)acetic acid
CID 28947083
5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 107918528
1-[(4-aminophenyl)methyl]indole-4-carbonitrile
CID 107918478
1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile
CID 107919238
1-(4-phenylbutyl)indole-4-carbonitrile
CID 107919078
3-[(4-methylindol-1-yl)methyl]benzamide
CID 116620217
1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107918956
1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107919109
1-(3-phenylpropyl)indole-4-carbonitrile
CID 107918950
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902720
1-(cyanomethyl)indole-4-carbonitrile
CID 107919207

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanoindol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-cyanoindol-1-yl)methyl]benzoic acid (CID 107918513) is 3-[(4-cyanoindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-cyanoindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-cyanoindol-1-yl)methyl]benzoic acid is N#Cc1cccc2c1ccn2Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-cyanoindol-1-yl)methyl]benzoic acid?
The InChIKey is RYAHIRJUCLWRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c18-10-14-5-2-6-16-15(14)7-8-19(16)11-12-3-1-4-13(9-12)17(20)21/h1-9H,11H2,(H,20,21).
What are the key properties of 3-[(4-cyanoindol-1-yl)methyl]benzoic acid?
3-[(4-cyanoindol-1-yl)methyl]benzoic acid has a molecular weight of 276.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanoindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 107918513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).