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

• ChemBase ID: 196322
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c12c(C[C@H](N(C2C)C(=O)C)C(=O)OC)c2c([nH]1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C16H18N2O3/c1-9-15-12(11-6-4-5-7-13(11)17-15)8-14(16(20)21-3)18(9)10(2)19/h4-7,9,14,17H,8H2,1-3H3/t9?,14-/m0/s1
• InChIKey: QCHURQPSOGOOCH-RJSPSEDBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252232
• PubChem CID: 16398756

CALCULATED PROPERTIES

• Acid pKa: 15.286698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4525971
• LogD (pH = 7.4): 1.4525973
• Log P: 1.4525973
• Molar Refractivity: 78.1633 cm^3
• Polarizability: 31.498184 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers, 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds