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

• ChemBase ID: 220897
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1cc3c(OCCO3)cc1)C2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H22N4O4/c27-21(24-14-5-6-19-20(11-14)30-10-9-29-19)12-23-22(28)26-8-7-16-15-3-1-2-4-17(15)25-18(16)13-26/h1-6,11,25H,7-10,12-13H2,(H,23,28)(H,24,27)
• InChIKey: AETCNVPTRAUEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276807
• PubChem CID: 42506984

CALCULATED PROPERTIES

• Acid pKa: 13.482816
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5157368
• LogD (pH = 7.4): 1.5157365
• Log P: 1.5157368
• Molar Refractivity: 112.0382 cm^3
• Polarizability: 43.29058 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds