N-(1H-indol-5-yl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220158
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H18N4O3/c26-20(23-14-3-5-17-13(10-14)7-8-22-17)12-28-15-4-6-18-16(11-15)21(27)25-9-1-2-19(25)24-18/h3-8,10-11,22H,1-2,9,12H2,(H,23,26)
• InChIKey: VMRUNZPVWJVMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276068
• PubChem CID: 17571996

CALCULATED PROPERTIES

• Acid pKa: 12.496557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0569808
• LogD (pH = 7.4): 2.0772274
• Log P: 2.0774956
• Molar Refractivity: 107.0935 cm^3
• Polarizability: 40.123516 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds