3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide

C25H22ClF3N2O3 — CID 5204175

IUPAC3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide
SMILESCc1ccc(N2C(=O)C(NC(=O)c3cccc(Cl)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C25H22ClF3N2O3/c1-14-7-9-17(10-8-14)31-18-12-23(2,3)13-19(32)20(18)24(22(31)34,25(27,28)29)30-21(33)15-5-4-6-16(26)11-15/h4-11H,12-13H2,1-3H3,(H,30,33)
InChIKeyDDFRTPIZABSTOC-UHFFFAOYSA-N
MW490.91 g/mol
LogP5.37
Rot. Bonds3

About 3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide

3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide (PubChem CID 5204175) has the molecular formula C25H22ClF3N2O3 and a molecular weight of 490.91 g/mol. Its IUPAC name is 3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide
PubChem CID5204175
Molecular FormulaC25H22ClF3N2O3
Molecular Weight490.91 g/mol
Exact Mass490.13
IUPAC Name3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide
SMILESCc1ccc(N2C(=O)C(NC(=O)c3cccc(Cl)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C25H22ClF3N2O3/c1-14-7-9-17(10-8-14)31-18-12-23(2,3)13-19(32)20(18)24(22(31)34,25(27,28)29)30-21(33)15-5-4-6-16(26)11-15/h4-11H,12-13H2,1-3H3,(H,30,33)
InChIKeyDDFRTPIZABSTOC-UHFFFAOYSA-N
XLogP5.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide?
The IUPAC name of 3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide (CID 5204175) is 3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide?
The canonical SMILES for 3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide is Cc1ccc(N2C(=O)C(NC(=O)c3cccc(Cl)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1.
What is the InChIKey of 3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide?
The InChIKey is DDFRTPIZABSTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O3/c1-14-7-9-17(10-8-14)31-18-12-23(2,3)13-19(32)20(18)24(22(31)34,25(27,28)29)30-21(33)15-5-4-6-16(26)11-15/h4-11H,12-13H2,1-3H3,(H,30,33).
What are the key properties of 3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide?
3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide has a molecular weight of 490.91 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzamide is sourced from PubChem (CID 5204175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).