3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid

C27H21ClF3NO3 — CID 75596816

IUPAC3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESCC(C)C(=C1C(=O)N(Cc2cccc(C(=O)O)c2)c2ccc(Cl)cc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21ClF3NO3/c1-15(2)23(17-6-8-19(9-7-17)27(29,30)31)24-21-13-20(28)10-11-22(21)32(25(24)33)14-16-4-3-5-18(12-16)26(34)35/h3-13,15H,14H2,1-2H3,(H,34,35)
InChIKeyKNDAOTNDLZLQLJ-UHFFFAOYSA-N
MW499.92 g/mol
LogP7.17
Rot. Bonds5

About 3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid

3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid (PubChem CID 75596816) has the molecular formula C27H21ClF3NO3 and a molecular weight of 499.92 g/mol. Its IUPAC name is 3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
PubChem CID75596816
Molecular FormulaC27H21ClF3NO3
Molecular Weight499.92 g/mol
Exact Mass499.12
IUPAC Name3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESCC(C)C(=C1C(=O)N(Cc2cccc(C(=O)O)c2)c2ccc(Cl)cc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21ClF3NO3/c1-15(2)23(17-6-8-19(9-7-17)27(29,30)31)24-21-13-20(28)10-11-22(21)32(25(24)33)14-16-4-3-5-18(12-16)26(34)35/h3-13,15H,14H2,1-2H3,(H,34,35)
InChIKeyKNDAOTNDLZLQLJ-UHFFFAOYSA-N
XLogP7.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid (CID 75596816) is 3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid is CC(C)C(=C1C(=O)N(Cc2cccc(C(=O)O)c2)c2ccc(Cl)cc21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The InChIKey is KNDAOTNDLZLQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3NO3/c1-15(2)23(17-6-8-19(9-7-17)27(29,30)31)24-21-13-20(28)10-11-22(21)32(25(24)33)14-16-4-3-5-18(12-16)26(34)35/h3-13,15H,14H2,1-2H3,(H,34,35).
What are the key properties of 3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid has a molecular weight of 499.92 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 75596816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).