N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 220586
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1nc3ccccc3c(=O)[nH]1)c[nH]2
• InChI: InChI=1S/C20H18N4O3/c1-27-13-6-7-16-15(10-13)12(11-22-16)8-9-21-20(26)18-23-17-5-3-2-4-14(17)19(25)24-18/h2-7,10-11,22H,8-9H2,1H3,(H,21,26)(H,23,24,25)
• InChIKey: OCLRPCMEVRHGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide

Database IDs

• PubChem SID: 164276496
• PubChem CID: 42506584

CALCULATED PROPERTIES

• Acid pKa: 7.7959723
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1020503
• LogD (pH = 7.4): 1.9767593
• Log P: 2.1039932
• Molar Refractivity: 102.821 cm^3
• Polarizability: 39.020416 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds