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

• ChemBase ID: 210584
• Molecular Formular: C22H17N3O3
• Molecular Mass: 371.38868
• Monoisotopic Mass: 371.12699142
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H17N3O3/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/h2-8,10-11,24H,1,9,12H2,(H,23,26)
• InChIKey: TYJNELBRDCCDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266494
• PubChem CID: 5580061

CALCULATED PROPERTIES

• Acid pKa: 12.374342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7209337
• LogD (pH = 7.4): 3.7209349
• Log P: 3.720939
• Molar Refractivity: 104.6122 cm^3
• Polarizability: 43.754562 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