(2Z)-3-(9-methyl-9H-carbazol-3-yl)-2-(phenylformamido)prop-2-enoic acid

• ChemBase ID: 121933
• Molecular Formular: C23H18N2O3
• Molecular Mass: 370.40062
• Monoisotopic Mass: 370.13174245
• SMILES: n1(c2c(c3c1cccc3)cc(/C=C(\NC(=O)c1ccccc1)/C(=O)O)cc2)C
• Canonical SMILES: OC(=O)/C(=C/c1ccc2c(c1)c1ccccc1n2C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C23H18N2O3/c1-25-20-10-6-5-9-17(20)18-13-15(11-12-21(18)25)14-19(23(27)28)24-22(26)16-7-3-2-4-8-16/h2-14H,1H3,(H,24,26)(H,27,28)/b19-14-
• InChIKey: GXBPBSHYJLCNRT-RGEXLXHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(9-methyl-9H-carbazol-3-yl)-2-(phenylformamido)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(9-methylcarbazol-3-yl)-2-(phenylformamido)prop-2-enoic acid
• Synonyms: (Z)-2-benzamido-3-(9-methyl-9H-carbazol-3-yl)acrylic acid

Database IDs

• PubChem SID: 162216286
• PubChem CID: 1916439

CALCULATED PROPERTIES

• Acid pKa: 4.0042105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4891448
• LogD (pH = 7.4): 0.83793443
• Log P: 3.9945846
• Molar Refractivity: 109.11 cm^3
• Polarizability: 43.12802 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true