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

• ChemBase ID: 197747
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12c(C[C@H](N(C1c1cnccc1)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1cccnc1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19N3O3/c1-12(24)23-17(20(25)26-2)10-15-14-7-3-4-8-16(14)22-18(15)19(23)13-6-5-9-21-11-13/h3-9,11,17,19,22H,10H2,1-2H3/t17-,19?/m0/s1
• InChIKey: YMCWCLRXXOQHBC-KKFHFHRHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253657
• PubChem CID: 16399026

CALCULATED PROPERTIES

• Acid pKa: 15.168359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5397608
• LogD (pH = 7.4): 1.6017244
• Log P: 1.60259
• Molar Refractivity: 95.8704 cm^3
• Polarizability: 38.348434 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds