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

• ChemBase ID: 119833
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1cc(OC)ccc1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)C1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)OC
• InChI: InChI=1S/C20H20N2O3/c1-24-13-7-5-6-12(10-13)18-19-15(11-17(22-18)20(23)25-2)14-8-3-4-9-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3/t17-,18?/m0/s1
• InChIKey: AFAUJFNORYVHAJ-ZENAZSQFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107936
• PubChem CID: 16394649

CALCULATED PROPERTIES

• Acid pKa: 15.185054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0144832
• LogD (pH = 7.4): 3.052147
• Log P: 3.0526488
• Molar Refractivity: 94.9246 cm^3
• Polarizability: 38.416805 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds