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

• ChemBase ID: 196478
• Molecular Formular: C24H26N2O6
• Molecular Mass: 438.47304
• Monoisotopic Mass: 438.17908656
• SMILES: c12c(C[C@H](N(C1c1c(c(c(cc1)OC)OC)OC)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1ccc(c(c1OC)OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N2O6/c1-13(27)26-18(24(28)32-5)12-16-14-8-6-7-9-17(14)25-20(16)21(26)15-10-11-19(29-2)23(31-4)22(15)30-3/h6-11,18,21,25H,12H2,1-5H3/t18-,21?/m0/s1
• InChIKey: AIRRKTNJPGPNPX-YMXDCFFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252388
• PubChem CID: 16398788

CALCULATED PROPERTIES

• Acid pKa: 15.167416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3472486
• LogD (pH = 7.4): 2.3472486
• Log P: 2.3472486
• Molar Refractivity: 117.4169 cm^3
• Polarizability: 46.80982 Å^3
• Polar Surface Area: 90.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds