methyl (3S)-2-acetyl-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 196950
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c12c(C[C@H](N(C1c1ccccc1)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H20N2O3/c1-13(24)23-18(21(25)26-2)12-16-15-10-6-7-11-17(15)22-19(16)20(23)14-8-4-3-5-9-14/h3-11,18,20,22H,12H2,1-2H3/t18-,20?/m0/s1
• InChIKey: NMZVLPBNGNZPED-LROBGIAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-acetyl-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl (3S)-2-acetyl-1-phenyl-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164252860
• PubChem CID: 16398877

CALCULATED PROPERTIES

• Acid pKa: 15.169613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8202624
• LogD (pH = 7.4): 2.8202624
• Log P: 2.8202624
• Molar Refractivity: 98.0273 cm^3
• Polarizability: 39.256954 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds