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

• ChemBase ID: 197586
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C15H16N2O3/c1-9(18)17-8-13-11(7-14(17)15(19)20-2)10-5-3-4-6-12(10)16-13/h3-6,14,16H,7-8H2,1-2H3/t14-/m0/s1
• InChIKey: FXQZLCIYBPSROR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253496
• PubChem CID: 905143

CALCULATED PROPERTIES

• Acid pKa: 15.358104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0360222
• LogD (pH = 7.4): 1.0360222
• Log P: 1.0360222
• Molar Refractivity: 73.7445 cm^3
• Polarizability: 29.65684 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds