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

• ChemBase ID: 194719
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(C(C)C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H20N2O2/c1-9(2)14-15-11(8-13(18-14)16(19)20-3)10-6-4-5-7-12(10)17-15/h4-7,9,13-14,17-18H,8H2,1-3H3
• InChIKey: JYDHUPQJWUFVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250629
• PubChem CID: 2930961

CALCULATED PROPERTIES

• Acid pKa: 15.290051
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.393819
• LogD (pH = 7.4): 2.7237992
• Log P: 2.7301502
• Molar Refractivity: 77.593 cm^3
• Polarizability: 31.838564 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds