N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase ID: 221009
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCc1cc3c(OCO3)cc1)C2
• Canonical SMILES: O=C(CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N4O4/c27-21(23-10-14-5-6-19-20(9-14)30-13-29-19)11-24-22(28)26-8-7-16-15-3-1-2-4-17(15)25-18(16)12-26/h1-6,9,25H,7-8,10-13H2,(H,23,27)(H,24,28)
• InChIKey: BJHHPXIEQHZGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

Database IDs

• PubChem SID: 164276919
• PubChem CID: 42507130

CALCULATED PROPERTIES

• Polarizability: 43.296787 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.37313
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3327425
• LogD (pH = 7.4): 1.3327423
• Log P: 1.3327425
• Molar Refractivity: 109.9019 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds