3-(1H-indol-3-yl)-2-(4-nitrobenzenesulfonamido)propanoic acid

• ChemBase ID: 244989
• Molecular Formular: C17H15N3O6S
• Molecular Mass: 389.3825
• Monoisotopic Mass: 389.06815622
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1c[nH]c2c1cccc2)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H15N3O6S/c21-17(22)16(9-11-10-18-15-4-2-1-3-14(11)15)19-27(25,26)13-7-5-12(6-8-13)20(23)24/h1-8,10,16,18-19H,9H2,(H,21,22)
• InChIKey: KJJXWLQWLLITGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-(4-nitrobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-(4-nitrobenzenesulfonamido)propanoic acid
• Synonyms: 3-(1H-indol-3-yl)-2-{[(4-nitrophenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD00573211
• PubChem SID: 164300899
• PubChem CID: 2836239

CALCULATED PROPERTIES

• Acid pKa: 2.8740296
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.031148206
• LogD (pH = 7.4): -0.94552475
• Log P: 2.5447729
• Molar Refractivity: 96.7213 cm^3
• Polarizability: 38.352707 Å^3
• Polar Surface Area: 145.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.016

Product Information

• Purity: 95%