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

• ChemBase ID: 35055
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: S(=O)(=O)(c1cc2c(N(C(C2)C)C(=O)CC)cc1)NCC(=O)O
• Canonical SMILES: CCC(=O)N1C(C)Cc2c1ccc(c2)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C14H18N2O5S/c1-3-13(17)16-9(2)6-10-7-11(4-5-12(10)16)22(20,21)15-8-14(18)19/h4-5,7,9,15H,3,6,8H2,1-2H3,(H,18,19)
• InChIKey: RABPHEBPKSIUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027219
• PubChem SID: 160998362
• PubChem CID: 4294500

CALCULATED PROPERTIES

• Acid pKa: 2.82603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0784805
• LogD (pH = 7.4): -2.952886
• Log P: 0.5397118
• Molar Refractivity: 79.5314 cm^3
• Polarizability: 31.429443 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false