2-(6,6-dimethyl-4-oxo-2-phenyl-4,5,6,7-tetrahydro-1H-indol-1-yl)acetic acid

• ChemBase ID: 11187
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: n1(c2c(cc1c1ccccc1)C(=O)CC(C2)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(cc2c1CC(C)(C)CC2=O)c1ccccc1
• InChI: InChI=1S/C18H19NO3/c1-18(2)9-15-13(16(20)10-18)8-14(19(15)11-17(21)22)12-6-4-3-5-7-12/h3-8H,9-11H2,1-2H3,(H,21,22)
• InChIKey: QWXIZSGZCNDDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,6-dimethyl-4-oxo-2-phenyl-4,5,6,7-tetrahydro-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (6,6-dimethyl-4-oxo-2-phenyl-5,7-dihydroindol-1-yl)acetic acid
• Synonyms: (6,6-Dimethyl-4-oxo-2-phenyl-4,5,6,7-tetrahydro-indol-1-yl)-acetic acid

Database IDs

• CAS Number: 121626-22-0
• MDL Number: MFCD01305388
• PubChem SID: 160974494
• PubChem CID: 683460

CALCULATED PROPERTIES

• Acid pKa: 4.261317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7202189
• LogD (pH = 7.4): -0.009759467
• Log P: 2.9810545
• Molar Refractivity: 84.1357 cm^3
• Polarizability: 33.542797 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false