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

• ChemBase ID: 197015
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c12c(C[C@H](N(C1c1ccccc1)C(=O)C)C(=O)O)c1c([nH]2)cccc1
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H18N2O3/c1-12(23)22-17(20(24)25)11-15-14-9-5-6-10-16(14)21-18(15)19(22)13-7-3-2-4-8-13/h2-10,17,19,21H,11H2,1H3,(H,24,25)/t17-,19?/m0/s1
• InChIKey: RKISQQCZJAUBPR-KKFHFHRHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252925
• PubChem CID: 16398890

CALCULATED PROPERTIES

• Acid pKa: 4.033811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1973186
• LogD (pH = 7.4): -0.46498907
• Log P: 2.6743684
• Molar Refractivity: 93.2582 cm^3
• Polarizability: 37.15506 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds