4-{[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]amino}benzamide

• ChemBase ID: 74612
• Molecular Formular: C17H12N2O3
• Molecular Mass: 292.28878
• Monoisotopic Mass: 292.08479225
• SMILES: N(c1ccc(cc1)C(=O)N)/C=C/1\C(=O)c2c(cccc2)C1=O
• Canonical SMILES: NC(=O)c1ccc(cc1)N/C=C/1\C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H12N2O3/c18-17(22)10-5-7-11(8-6-10)19-9-14-15(20)12-3-1-2-4-13(12)16(14)21/h1-9,19H,(H2,18,22)
• InChIKey: IYBFKLHCFUAVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]amino}benzamide
• IUPAC Traditional name: 4-{[(1,3-dioxoinden-2-ylidene)methyl]amino}benzamide
• Synonyms: 4-{[(1,3-dioxoindan-2-ylidene)methyl]amino}benzamide

Database IDs

• MDL Number: MFCD00245679
• PubChem SID: 162039531
• PubChem CID: 2737734

CALCULATED PROPERTIES

• Acid pKa: 13.352548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3499522
• LogD (pH = 7.4): 1.349952
• Log P: 1.3499523
• Molar Refractivity: 83.9885 cm^3
• Polarizability: 30.394869 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true