N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide

• ChemBase ID: 221256
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1cc3c(OCCO3)cc1)C2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H24N4O4/c28-22(25-15-5-6-20-21(13-15)31-12-11-30-20)7-9-24-23(29)27-10-8-17-16-3-1-2-4-18(16)26-19(17)14-27/h1-6,13,26H,7-12,14H2,(H,24,29)(H,25,28)
• InChIKey: FDOURNVMYCIPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

Database IDs

• PubChem SID: 164277166
• PubChem CID: 42507407

CALCULATED PROPERTIES

• Acid pKa: 14.1216955
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7527496
• LogD (pH = 7.4): 1.7527494
• Log P: 1.7527496
• Molar Refractivity: 116.7376 cm^3
• Polarizability: 45.130463 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds