2-{[(3Z)-5-bromo-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3-(3-hydroxypropyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 201425
• Molecular Formular: C21H18BrN3O3
• Molecular Mass: 440.28992
• Monoisotopic Mass: 439.05315345
• SMILES: C\1(=C/c2n(c(=O)c3c(n2)cccc3)CCCO)/C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: OCCCn1c(/C=C\2/c3cc(Br)ccc3N(C2=O)C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C21H18BrN3O3/c1-24-18-8-7-13(22)11-15(18)16(20(24)27)12-19-23-17-6-3-2-5-14(17)21(28)25(19)9-4-10-26/h2-3,5-8,11-12,26H,4,9-10H2,1H3/b16-12-
• InChIKey: LVNACHGAMJOIDF-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3Z)-5-bromo-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3-(3-hydroxypropyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{[(3Z)-5-bromo-1-methyl-2-oxoindol-3-ylidene]methyl}-3-(3-hydroxypropyl)quinazolin-4-one

Database IDs

• PubChem SID: 164257335
• PubChem CID: 6053110

CALCULATED PROPERTIES

• Acid pKa: 15.931704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3112288
• LogD (pH = 7.4): 2.3113666
• Log P: 2.3113682
• Molar Refractivity: 112.8177 cm^3
• Polarizability: 41.168793 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds