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

• ChemBase ID: 220574
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)Nc1cc3c(OCO3)cc1)C2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H24N4O4/c28-22(25-15-7-8-20-21(12-15)31-14-30-20)6-3-10-24-23(29)27-11-9-17-16-4-1-2-5-18(16)26-19(17)13-27/h1-2,4-5,7-8,12,26H,3,6,9-11,13-14H2,(H,24,29)(H,25,28)
• InChIKey: SQEMIRAKMBPSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276484
• PubChem CID: 42506570

CALCULATED PROPERTIES

• Acid pKa: 14.108256
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1515117
• LogD (pH = 7.4): 2.1515117
• Log P: 2.1515117
• Molar Refractivity: 116.3021 cm^3
• Polarizability: 45.127895 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds