1-(2H-1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 211434
• Molecular Formular: C26H17ClFN3O3
• Molecular Mass: 473.8828832
• Monoisotopic Mass: 473.09424732
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C26H17ClFN3O3/c27-18-5-3-6-19(28)17(18)12-29-26(32)21-11-16-15-4-1-2-7-20(15)30-25(16)24(31-21)14-8-9-22-23(10-14)34-13-33-22/h1-11,30H,12-13H2,(H,29,32)
• InChIKey: HKOABGDGKBZCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164267344
• PubChem CID: 6217165

CALCULATED PROPERTIES

• Acid pKa: 12.346043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.4609036
• LogD (pH = 7.4): 5.4609046
• Log P: 5.460909
• Molar Refractivity: 125.0833 cm^3
• Polarizability: 51.348614 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds