2-({2-oxo-3-[(2Z)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]propyl}sulfanyl)benzoic acid

• ChemBase ID: 230770
• Molecular Formular: C21H21NO3S
• Molecular Mass: 367.46134
• Monoisotopic Mass: 367.12421454
• SMILES: C\1(=C/C(=O)CSc2c(C(=O)O)cccc2)/N(c2c(C1(C)C)cccc2)C
• Canonical SMILES: O=C(/C=C/1\N(C)c2c(C1(C)C)cccc2)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C21H21NO3S/c1-21(2)16-9-5-6-10-17(16)22(3)19(21)12-14(23)13-26-18-11-7-4-8-15(18)20(24)25/h4-12H,13H2,1-3H3,(H,24,25)/b19-12-
• InChIKey: YWIJTIGKAKYMJY-UNOMPAQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-oxo-3-[(2Z)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]propyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({2-oxo-3-[(2Z)-1,3,3-trimethylindol-2-ylidene]propyl}sulfanyl)benzoic acid
• Synonyms: 2-[2-Oxo-3-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-propylsulfanyl]-benzoic acid

Database IDs

• MDL Number: MFCD06660485
• PubChem SID: 164286680
• PubChem CID: 2341502

CALCULATED PROPERTIES

• Acid pKa: 3.3973534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3986483
• LogD (pH = 7.4): 1.0854726
• Log P: 4.4891624
• Molar Refractivity: 107.9569 cm^3
• Polarizability: 40.263268 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.547

Product Information

• Purity: 95%