N-[1-(1H-indol-3-yl)propan-2-yl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220508
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C24H24N4O3/c1-15(11-16-13-25-20-6-3-2-5-18(16)20)26-23(29)14-31-17-8-9-21-19(12-17)24(30)28-10-4-7-22(28)27-21/h2-3,5-6,8-9,12-13,15,25H,4,7,10-11,14H2,1H3,(H,26,29)
• InChIKey: JWVQMZIKOGNQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-indol-3-yl)propan-2-yl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-[1-(1H-indol-3-yl)propan-2-yl]-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276418
• PubChem CID: 17572309

CALCULATED PROPERTIES

• Acid pKa: 14.640028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.469119
• LogD (pH = 7.4): 2.4893715
• Log P: 2.4896364
• Molar Refractivity: 119.3215 cm^3
• Polarizability: 45.658783 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds