3-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)propanoic acid

• ChemBase ID: 35059
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)CC)CC2)cc1)NCCC(=O)O
• Canonical SMILES: CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)NCCC(=O)O
• InChI: InChI=1S/C14H18N2O5S/c1-2-13(17)16-8-6-10-9-11(3-4-12(10)16)22(20,21)15-7-5-14(18)19/h3-4,9,15H,2,5-8H2,1H3,(H,18,19)
• InChIKey: XCTRDRLWSRMJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027223
• PubChem SID: 160998366
• PubChem CID: 4105182

CALCULATED PROPERTIES

• Acid pKa: 3.2707646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8504212
• LogD (pH = 7.4): -3.0726273
• Log P: 0.36014947
• Molar Refractivity: 79.812 cm^3
• Polarizability: 31.429667 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