N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase ID: 222662
• Molecular Formular: C23H23ClN4O4
• Molecular Mass: 454.90612
• Monoisotopic Mass: 454.14078292
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C23H23ClN4O4/c1-31-20-10-17-19(11-21(20)32-2)27-13-28(23(17)30)8-6-22(29)25-7-5-14-12-26-18-4-3-15(24)9-16(14)18/h3-4,9-13,26H,5-8H2,1-2H3,(H,25,29)
• InChIKey: HTUJMYYMJXYWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide

Database IDs

• PubChem SID: 164278572
• PubChem CID: 39378361

CALCULATED PROPERTIES

• Acid pKa: 14.432963
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4797325
• LogD (pH = 7.4): 2.480733
• Log P: 2.4807458
• Molar Refractivity: 123.4843 cm^3
• Polarizability: 47.110558 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds