ethyl (1S)-2-acetyl-6-methoxy-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

• ChemBase ID: 194945
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c12[C@](N(C(=O)C)CCc1c1c([nH]2)ccc(c1)OC)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@@]1(C)N(CCc2c1[nH]c1c2cc(cc1)OC)C(=O)C
• InChI: InChI=1S/C18H22N2O4/c1-5-24-17(22)18(3)16-13(8-9-20(18)11(2)21)14-10-12(23-4)6-7-15(14)19-16/h6-7,10,19H,5,8-9H2,1-4H3/t18-/m0/s1
• InChIKey: CWYQLQKPKXTKCG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S)-2-acetyl-6-methoxy-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate
• IUPAC Traditional name: ethyl (1S)-2-acetyl-6-methoxy-1-methyl-3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

Database IDs

• PubChem SID: 164250855
• PubChem CID: 6545373

CALCULATED PROPERTIES

• Acid pKa: 15.30879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6679246
• LogD (pH = 7.4): 1.6679248
• Log P: 1.6679248
• Molar Refractivity: 89.6696 cm^3
• Polarizability: 35.85742 Å^3
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds