N-[2-(1H-indol-3-yl)ethyl]-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

• ChemBase ID: 220000
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O3/c30-24(26-12-11-17-15-27-21-7-4-3-6-19(17)21)16-32-18-9-10-22-20(14-18)25(31)29-13-5-1-2-8-23(29)28-22/h3-4,6-7,9-10,14-15,27H,1-2,5,8,11-13,16H2,(H,26,30)
• InChIKey: UECDLQKLYBJLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275910
• PubChem CID: 17571864

CALCULATED PROPERTIES

• Acid pKa: 14.696001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.946552
• LogD (pH = 7.4): 2.961998
• Log P: 2.9621987
• Molar Refractivity: 124.1047 cm^3
• Polarizability: 47.501053 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