3-{[(1-benzyl-1H-indol-3-yl)methyl]carbamoyl}propanoic acid

• ChemBase ID: 182209
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: n1(cc(c2c1cccc2)CNC(=O)CCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(NCc1cn(c2c1cccc2)Cc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C20H20N2O3/c23-19(10-11-20(24)25)21-12-16-14-22(13-15-6-2-1-3-7-15)18-9-5-4-8-17(16)18/h1-9,14H,10-13H2,(H,21,23)(H,24,25)
• InChIKey: HCPHTSANHJVLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-benzyl-1H-indol-3-yl)methyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[(1-benzylindol-3-yl)methyl]carbamoyl}propanoic acid

Database IDs

• PubChem SID: 164238119
• PubChem CID: 927943

CALCULATED PROPERTIES

• Acid pKa: 4.2722063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.539032
• LogD (pH = 7.4): -0.19341817
• Log P: 2.7896347
• Molar Refractivity: 95.4643 cm^3
• Polarizability: 37.812332 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds