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

• ChemBase ID: 208245
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H19N3O3/c1-2-9-23-22(26)17-11-15-14-5-3-4-6-16(14)24-21(15)20(25-17)13-7-8-18-19(10-13)28-12-27-18/h3-8,10-11,24H,2,9,12H2,1H3,(H,23,26)
• InChIKey: NARVUTQKDIGTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264155
• PubChem CID: 5577856

CALCULATED PROPERTIES

• Acid pKa: 12.377362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8690143
• LogD (pH = 7.4): 3.8690155
• Log P: 3.8690195
• Molar Refractivity: 104.7221 cm^3
• Polarizability: 43.98764 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds