1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid

C17H12N2O2 — CID 63748946

IUPAC1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid
SMILESN#Cc1ccccc1Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H12N2O2/c18-10-14-3-1-2-4-15(14)11-19-8-7-12-9-13(17(20)21)5-6-16(12)19/h1-9H,11H2,(H,20,21)
InChIKeyHBMVLERCIIOSLF-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.26
Rot. Bonds3

About 1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid

1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid (PubChem CID 63748946) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid
PubChem CID63748946
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid
SMILESN#Cc1ccccc1Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H12N2O2/c18-10-14-3-1-2-4-15(14)11-19-8-7-12-9-13(17(20)21)5-6-16(12)19/h1-9H,11H2,(H,20,21)
InChIKeyHBMVLERCIIOSLF-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

2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163978
1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid
CID 63881963
2-[(6-methylindol-1-yl)methyl]benzonitrile
CID 116546876
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
2-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63880241
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
2-[[6-(aminomethyl)indol-1-yl]methyl]benzonitrile
CID 102916437
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
1-(2-oxopropyl)indole-5-carboxylic acid
CID 90317816
1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid
CID 106713021
3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 102766222
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid
CID 102670073

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid?
The IUPAC name of 1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid (CID 63748946) is 1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid is N#Cc1ccccc1Cn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid?
The InChIKey is HBMVLERCIIOSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c18-10-14-3-1-2-4-15(14)11-19-8-7-12-9-13(17(20)21)5-6-16(12)19/h1-9H,11H2,(H,20,21).
What are the key properties of 1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid?
1-[(2-cyanophenyl)methyl]indole-5-carboxylic 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 1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid is sourced from PubChem (CID 63748946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).