5-nitro-3-phenyl-1H-indole-2-carboxylic acid

• ChemBase ID: 84633
• Molecular Formular: C15H10N2O4
• Molecular Mass: 282.2509
• Monoisotopic Mass: 282.06405681
• SMILES: [nH]1c(c(c2cc(ccc12)[N+](=O)[O-])c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C15H10N2O4/c18-15(19)14-13(9-4-2-1-3-5-9)11-8-10(17(20)21)6-7-12(11)16-14/h1-8,16H,(H,18,19)
• InChIKey: BMZNTPXQZKYUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-3-phenyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-nitro-3-phenyl-1H-indole-2-carboxylic acid
• Synonyms: 5-Nitro-3-phenyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 14182-37-7
• MDL Number: MFCD00054540
• PubChem SID: 162071749
• PubChem CID: 700784

CALCULATED PROPERTIES

• Acid pKa: 3.570987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3134677
• LogD (pH = 7.4): -0.11613142
• Log P: 3.2368014
• Molar Refractivity: 76.7391 cm^3
• Polarizability: 30.677801 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290(dec.)°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%