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

• ChemBase ID: 209067
• Molecular Formular: C25H21N5O3
• Molecular Mass: 439.46594
• Monoisotopic Mass: 439.16443956
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCCCn1cncc1
• InChI: InChI=1S/C25H21N5O3/c31-25(27-8-3-10-30-11-9-26-14-30)20-13-18-17-4-1-2-5-19(17)28-24(18)23(29-20)16-6-7-21-22(12-16)33-15-32-21/h1-2,4-7,9,11-14,28H,3,8,10,15H2,(H,27,31)
• InChIKey: OZDKONZTBSVJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264977
• PubChem CID: 6216702

CALCULATED PROPERTIES

• Acid pKa: 12.377323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4237344
• LogD (pH = 7.4): 2.8879063
• Log P: 2.9565759
• Molar Refractivity: 122.2554 cm^3
• Polarizability: 50.36606 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds