2-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 35054
• Molecular Formular: C19H20N2O5S
• Molecular Mass: 388.4375
• Monoisotopic Mass: 388.10929275
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1cc2c(N(C(=O)C)CC2)cc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C19H20N2O5S/c1-13(22)21-10-9-15-12-16(7-8-18(15)21)27(25,26)20-17(19(23)24)11-14-5-3-2-4-6-14/h2-8,12,17,20H,9-11H2,1H3,(H,23,24)
• InChIKey: XEFHDPJPNKMCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(1-acetyl-2,3-dihydroindole-5-sulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-{[(1-Acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]-amino}-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD12027218
• PubChem SID: 160998361
• PubChem CID: 4294496

CALCULATED PROPERTIES

• Acid pKa: 3.228229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.60305053
• LogD (pH = 7.4): -1.793309
• Log P: 1.6476915
• Molar Refractivity: 99.5986 cm^3
• Polarizability: 39.11288 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false