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

• ChemBase ID: 219914
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1ccc3c(c1)c(=O)n1c(n3)CCC1)c[nH]2
• InChI: InChI=1S/C24H24N4O4/c1-31-16-4-6-20-18(11-16)15(13-26-20)8-9-25-23(29)14-32-17-5-7-21-19(12-17)24(30)28-10-2-3-22(28)27-21/h4-7,11-13,26H,2-3,8-10,14H2,1H3,(H,25,29)
• InChIKey: YMIZOLDSYLGSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275824
• PubChem CID: 17571783

CALCULATED PROPERTIES

• Acid pKa: 14.603456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8948728
• LogD (pH = 7.4): 1.9151254
• Log P: 1.9153901
• Molar Refractivity: 121.3659 cm^3
• Polarizability: 46.337242 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds