5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 169164
• Molecular Formular: C16H13FN2O3
• Molecular Mass: 300.2844232
• Monoisotopic Mass: 300.09102051
• SMILES: c1(ccc2c(c1)/C(=C/c1c(c(c([nH]1)C)C(=O)O)C)/C(=O)N2)F
• Canonical SMILES: Fc1ccc2c(c1)/C(=C/c1[nH]c(c(c1C)C(=O)O)C)/C(=O)N2
• InChI: InChI=1S/C16H13FN2O3/c1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20/h3-6,18H,1-2H3,(H,19,20)(H,21,22)/b11-6-
• InChIKey: RBHBOUYXUXWCNJ-WDZFZDKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-{[(3Z)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-[(5-Fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid; 5-(5-Fluoro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid

Database IDs

• CAS Number: 452105-33-8
• PubChem SID: 162263296
• PubChem CID: 10979489

CALCULATED PROPERTIES

• Acid pKa: 3.168763
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.47179967
• LogD (pH = 7.4): -0.6724304
• Log P: 2.778383
• Molar Refractivity: 82.0311 cm^3
• Polarizability: 29.1041 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F595150

Sunitinib intermediate.