4-{[(1-methyl-1H-indol-4-yl)formamido]methyl}benzoic acid

• ChemBase ID: 224407
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c12ccn(c1cccc2C(=O)NCc1ccc(C(=O)O)cc1)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H16N2O3/c1-20-10-9-14-15(3-2-4-16(14)20)17(21)19-11-12-5-7-13(8-6-12)18(22)23/h2-10H,11H2,1H3,(H,19,21)(H,22,23)
• InChIKey: OGEPSAZZTXQECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1-methyl-1H-indol-4-yl)formamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(1-methylindol-4-yl)formamido]methyl}benzoic acid

Database IDs

• PubChem SID: 164280317
• PubChem CID: 51052360

CALCULATED PROPERTIES

• Acid pKa: 4.0652304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.305089
• LogD (pH = 7.4): -0.3684145
• Log P: 2.7520564
• Molar Refractivity: 87.8851 cm^3
• Polarizability: 33.88145 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds