4-{[3-(3-acetyl-1H-indol-1-yl)propanamido]methyl}benzoic acid

• ChemBase ID: 223356
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NCc1ccc(C(=O)O)cc1)C(=O)C
• Canonical SMILES: O=C(CCn1cc(c2c1cccc2)C(=O)C)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H20N2O4/c1-14(24)18-13-23(19-5-3-2-4-17(18)19)11-10-20(25)22-12-15-6-8-16(9-7-15)21(26)27/h2-9,13H,10-12H2,1H3,(H,22,25)(H,26,27)
• InChIKey: NGIXNPBKLIJDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-acetyl-1H-indol-1-yl)propanamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[3-(3-acetylindol-1-yl)propanamido]methyl}benzoic acid

Database IDs

• PubChem SID: 164279266
• PubChem CID: 49652161

CALCULATED PROPERTIES

• Acid pKa: 4.0652294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.92015076
• LogD (pH = 7.4): -0.7533531
• Log P: 2.367117
• Molar Refractivity: 101.8157 cm^3
• Polarizability: 39.75805 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds