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

• ChemBase ID: 197479
• Molecular Formular: C17H16N2O2S
• Molecular Mass: 312.38614
• Monoisotopic Mass: 312.09324876
• SMILES: c12c(c3c([nH]2)cccc3)C[C@H](NC1c1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1NC(c2cccs2)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C17H16N2O2S/c1-21-17(20)13-9-11-10-5-2-3-6-12(10)18-15(11)16(19-13)14-7-4-8-22-14/h2-8,13,16,18-19H,9H2,1H3/t13-,16?/m0/s1
• InChIKey: KYUMJWNDZQTKTB-KNVGNIICSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253389
• PubChem CID: 16398975

CALCULATED PROPERTIES

• Acid pKa: 15.166337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1013653
• LogD (pH = 7.4): 3.1229196
• Log P: 3.1232014
• Molar Refractivity: 85.3513 cm^3
• Polarizability: 34.537136 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (1:2)
• Classification: Derivatives & analogs of Natural Compounds