3-(1H-indol-3-yl)-2-(3-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 241216
• Molecular Formular: C18H18N2O4S
• Molecular Mass: 358.41152
• Monoisotopic Mass: 358.09872807
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1c[nH]c2c1cccc2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N2O4S/c1-12-5-4-6-14(9-12)25(23,24)20-17(18(21)22)10-13-11-19-16-8-3-2-7-15(13)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)
• InChIKey: IOUFTDKKOHIRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364932
• PubChem SID: 164297126
• PubChem CID: 4961592

CALCULATED PROPERTIES

• Acid pKa: 3.530822
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1561792
• LogD (pH = 7.4): -0.24832352
• Log P: 3.1182098
• Molar Refractivity: 94.4378 cm^3
• Polarizability: 38.192352 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.124

Product Information

• Purity: 95%