(2Z)-N-(3-hydroxyphenyl)-3-(9-methyl-9H-carbazol-3-yl)-2-(phenylformamido)prop-2-enamide

• ChemBase ID: 191851
• Molecular Formular: C29H23N3O3
• Molecular Mass: 461.51122
• Monoisotopic Mass: 461.17394161
• SMILES: n1(c2c(c3c1cccc3)cc(/C=C(/C(=O)Nc1cc(O)ccc1)\NC(=O)c1ccccc1)cc2)C
• Canonical SMILES: Oc1cccc(c1)NC(=O)/C(=C/c1ccc2c(c1)c1ccccc1n2C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C29H23N3O3/c1-32-26-13-6-5-12-23(26)24-16-19(14-15-27(24)32)17-25(31-28(34)20-8-3-2-4-9-20)29(35)30-21-10-7-11-22(33)18-21/h2-18,33H,1H3,(H,30,35)(H,31,34)/b25-17-
• InChIKey: OGQZEQBPCDWHCD-UQQQWYQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-N-(3-hydroxyphenyl)-3-(9-methyl-9H-carbazol-3-yl)-2-(phenylformamido)prop-2-enamide
• IUPAC Traditional name: (2Z)-N-(3-hydroxyphenyl)-3-(9-methylcarbazol-3-yl)-2-(phenylformamido)prop-2-enamide

Database IDs

• PubChem SID: 164247761
• PubChem CID: 2288395

CALCULATED PROPERTIES

• Acid pKa: 9.226958
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.1252403
• LogD (pH = 7.4): 5.1189394
• Log P: 5.1253214
• Molar Refractivity: 139.3682 cm^3
• Polarizability: 54.036247 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds