4-(2,3-dihydro-1H-indol-1-yl)-3-nitrobenzoic acid

• ChemBase ID: 48281
• Molecular Formular: C15H12N2O4
• Molecular Mass: 284.26678
• Monoisotopic Mass: 284.07970687
• SMILES: c1([N+](=O)[O-])c(N2c3c(CC2)cccc3)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C15H12N2O4/c18-15(19)11-5-6-13(14(9-11)17(20)21)16-8-7-10-3-1-2-4-12(10)16/h1-6,9H,7-8H2,(H,18,19)
• InChIKey: AQELSTUQMKWXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indol-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoic acid
• Synonyms: 4-(2,3-Dihydro-1H-indol-1-yl)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD02937558
• PubChem SID: 162053044
• PubChem CID: 16000034

CALCULATED PROPERTIES

• Acid pKa: 4.265588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.017483
• LogD (pH = 7.4): 0.2865268
• Log P: 3.2743032
• Molar Refractivity: 77.3314 cm^3
• Polarizability: 28.161633 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false