3-(3-hydroxypropyl)-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 200747
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: n1(c(=O)c2c(nc1/C=C/c1c([nH]c3c1cccc3)C)cccc2)CCCO
• Canonical SMILES: OCCCn1c(/C=C/c2c(C)[nH]c3c2cccc3)nc2c(c1=O)cccc2
• InChI: InChI=1S/C22H21N3O2/c1-15-16(17-7-2-4-9-19(17)23-15)11-12-21-24-20-10-5-3-8-18(20)22(27)25(21)13-6-14-26/h2-5,7-12,23,26H,6,13-14H2,1H3/b12-11+
• InChIKey: HBDSNIOZAKSKBK-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-hydroxypropyl)-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinazolin-4-one

Database IDs

• PubChem SID: 164256657
• PubChem CID: 5732232

CALCULATED PROPERTIES

• Acid pKa: 15.802358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0228837
• LogD (pH = 7.4): 3.0247064
• Log P: 3.0247295
• Molar Refractivity: 110.0967 cm^3
• Polarizability: 41.21737 Å^3
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds