4-methyl-2-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)pentanoic acid

• ChemBase ID: 35062
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(NC(C(=O)O)CC(C)C)c1cc2c(N(C(=O)CC)CC2)cc1
• Canonical SMILES: CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C17H24N2O5S/c1-4-16(20)19-8-7-12-10-13(5-6-15(12)19)25(23,24)18-14(17(21)22)9-11(2)3/h5-6,10-11,14,18H,4,7-9H2,1-3H3,(H,21,22)
• InChIKey: HXRFVAWKAYKEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)pentanoic acid
• IUPAC Traditional name: 4-methyl-2-(1-propanoyl-2,3-dihydroindole-5-sulfonamido)pentanoic acid
• Synonyms: 4-Methyl-2-{[(1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]amino}pentanoic acid

Database IDs

• MDL Number: MFCD12027226
• PubChem SID: 160998369
• PubChem CID: 4105190

CALCULATED PROPERTIES

• Molar Refractivity: 93.2801 cm^3
• Polarizability: 36.91147 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.2256405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3071698
• LogD (pH = 7.4): -1.4954681
• Log P: 1.9460112

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false