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

• ChemBase ID: 219148
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O3/c28-22(24-10-9-15-13-25-19-5-2-1-4-17(15)19)14-30-16-7-8-20-18(12-16)23(29)27-11-3-6-21(27)26-20/h1-2,4-5,7-8,12-13,25H,3,6,9-11,14H2,(H,24,28)
• InChIKey: VYWQLNGNVLZDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275058
• PubChem CID: 16409066

CALCULATED PROPERTIES

• Acid pKa: 14.695998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.052544
• LogD (pH = 7.4): 2.0727966
• Log P: 2.0730612
• Molar Refractivity: 114.9027 cm^3
• Polarizability: 43.81693 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