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

• ChemBase ID: 210481
• Molecular Formular: C24H17N3O3S
• Molecular Mass: 427.47508
• Monoisotopic Mass: 427.09906242
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCc1cccs1
• InChI: InChI=1S/C24H17N3O3S/c28-24(25-12-15-4-3-9-31-15)19-11-17-16-5-1-2-6-18(16)26-23(17)22(27-19)14-7-8-20-21(10-14)30-13-29-20/h1-11,26H,12-13H2,(H,25,28)
• InChIKey: XGIQHJOINUKDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266391
• PubChem CID: 5579995

CALCULATED PROPERTIES

• Acid pKa: 12.373309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6270385
• LogD (pH = 7.4): 4.6270394
• Log P: 4.6270437
• Molar Refractivity: 116.952 cm^3
• Polarizability: 48.51296 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