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

• ChemBase ID: 213353
• Molecular Formular: C27H20FN3O3
• Molecular Mass: 453.4644032
• Monoisotopic Mass: 453.14886974
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H20FN3O3/c28-18-5-3-4-16(12-18)10-11-29-27(32)22-14-20-19-6-1-2-7-21(19)30-26(20)25(31-22)17-8-9-23-24(13-17)34-15-33-23/h1-9,12-14,30H,10-11,15H2,(H,29,32)
• InChIKey: RTNXAJWXCVFVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269263
• PubChem CID: 6236140

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 5.14552
• LogD (pH = 7.4): 5.145521
• Log P: 5.1455255
• Molar Refractivity: 125.0335 cm^3
• Polarizability: 51.350998 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 12.377145
• H Acceptors: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds