3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide

C24H25F4N3O5S — CID 163200685

IUPAC3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OC(F)(F)C(F)F)ccn2)CCS(=O)(=O)CC1
InChIInChI=1S/C24H25F4N3O5S/c1-22(2)16-12-14(19(32)30-23(3)7-10-37(34,35)11-8-23)4-5-17(16)31(21(22)33)18-13-15(6-9-29-18)36-24(27,28)20(25)26/h4-6,9,12-13,20H,7-8,10-11H2,1-3H3,(H,30,32)
InChIKeySQWPBSVRABRDAI-UHFFFAOYSA-N
MW543.54 g/mol
LogP3.97
Rot. Bonds6

About 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide

3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide (PubChem CID 163200685) has the molecular formula C24H25F4N3O5S and a molecular weight of 543.54 g/mol. Its IUPAC name is 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide
PubChem CID163200685
Molecular FormulaC24H25F4N3O5S
Molecular Weight543.54 g/mol
Exact Mass543.15
IUPAC Name3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OC(F)(F)C(F)F)ccn2)CCS(=O)(=O)CC1
InChIInChI=1S/C24H25F4N3O5S/c1-22(2)16-12-14(19(32)30-23(3)7-10-37(34,35)11-8-23)4-5-17(16)31(21(22)33)18-13-15(6-9-29-18)36-24(27,28)20(25)26/h4-6,9,12-13,20H,7-8,10-11H2,1-3H3,(H,30,32)
InChIKeySQWPBSVRABRDAI-UHFFFAOYSA-N
XLogP3.97
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide?
The IUPAC name of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide (CID 163200685) is 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide.
What is the SMILES notation for 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide?
The canonical SMILES for 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide is CC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OC(F)(F)C(F)F)ccn2)CCS(=O)(=O)CC1.
What is the InChIKey of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide?
The InChIKey is SQWPBSVRABRDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O5S/c1-22(2)16-12-14(19(32)30-23(3)7-10-37(34,35)11-8-23)4-5-17(16)31(21(22)33)18-13-15(6-9-29-18)36-24(27,28)20(25)26/h4-6,9,12-13,20H,7-8,10-11H2,1-3H3,(H,30,32).
What are the key properties of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide?
3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide has a molecular weight of 543.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]indole-5-carboxamide is sourced from PubChem (CID 163200685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).