3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate

C24H23F6N3O4S — CID 118607184

IUPAC3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate
SMILESCC1(C)CC(=O)c2c([nH]c(-c3cc[n+](CC(F)(F)F)cc3)c2Nc2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H22F3N3O.CHF3O3S/c1-22(2)12-17-19(18(30)13-22)21(27-16-6-4-3-5-7-16)20(28-17)15-8-10-29(11-9-15)14-23(24,25)26;2-1(3,4)8(5,6)7/h3-11H,12-14H2,1-2H3,(H,27,28,30);(H,5,6,7)
InChIKeyIWYJQFXJOJAXJV-UHFFFAOYSA-N
MW563.52 g/mol
LogP5.48
Rot. Bonds4

About 3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate

3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate (PubChem CID 118607184) has the molecular formula C24H23F6N3O4S and a molecular weight of 563.52 g/mol. Its IUPAC name is 3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate
PubChem CID118607184
Molecular FormulaC24H23F6N3O4S
Molecular Weight563.52 g/mol
Exact Mass563.13
IUPAC Name3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate
SMILESCC1(C)CC(=O)c2c([nH]c(-c3cc[n+](CC(F)(F)F)cc3)c2Nc2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H22F3N3O.CHF3O3S/c1-22(2)12-17-19(18(30)13-22)21(27-16-6-4-3-5-7-16)20(28-17)15-8-10-29(11-9-15)14-23(24,25)26;2-1(3,4)8(5,6)7/h3-11H,12-14H2,1-2H3,(H,27,28,30);(H,5,6,7)
InChIKeyIWYJQFXJOJAXJV-UHFFFAOYSA-N
XLogP5.48
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate?
The IUPAC name of 3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate (CID 118607184) is 3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate.
What is the SMILES notation for 3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate?
The canonical SMILES for 3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate is CC1(C)CC(=O)c2c([nH]c(-c3cc[n+](CC(F)(F)F)cc3)c2Nc2ccccc2)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate?
The InChIKey is IWYJQFXJOJAXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O.CHF3O3S/c1-22(2)12-17-19(18(30)13-22)21(27-16-6-4-3-5-7-16)20(28-17)15-8-10-29(11-9-15)14-23(24,25)26;2-1(3,4)8(5,6)7/h3-11H,12-14H2,1-2H3,(H,27,28,30);(H,5,6,7).
What are the key properties of 3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate?
3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate has a molecular weight of 563.52 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate is sourced from PubChem (CID 118607184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).