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

C24H26F3N3O5S — CID 163200686

IUPAC3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(F)(F)F)ccn2)CCS(=O)(=O)CC1
InChIInChI=1S/C24H26F3N3O5S/c1-22(2)17-12-15(20(31)29-23(3)7-10-36(33,34)11-8-23)4-5-18(17)30(21(22)32)19-13-16(6-9-28-19)35-14-24(25,26)27/h4-6,9,12-13H,7-8,10-11,14H2,1-3H3,(H,29,31)
InChIKeyPFFHGHOPAOJTIS-UHFFFAOYSA-N
MW525.55 g/mol
LogP3.68
Rot. Bonds5

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

3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide (PubChem CID 163200686) has the molecular formula C24H26F3N3O5S and a molecular weight of 525.55 g/mol. Its IUPAC name is 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide
PubChem CID163200686
Molecular FormulaC24H26F3N3O5S
Molecular Weight525.55 g/mol
Exact Mass525.15
IUPAC Name3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(F)(F)F)ccn2)CCS(=O)(=O)CC1
InChIInChI=1S/C24H26F3N3O5S/c1-22(2)17-12-15(20(31)29-23(3)7-10-36(33,34)11-8-23)4-5-18(17)30(21(22)32)19-13-16(6-9-28-19)35-14-24(25,26)27/h4-6,9,12-13H,7-8,10-11,14H2,1-3H3,(H,29,31)
InChIKeyPFFHGHOPAOJTIS-UHFFFAOYSA-N
XLogP3.68
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide?
The IUPAC name of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide (CID 163200686) is 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide?
The canonical SMILES for 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide is CC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(F)(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-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide?
The InChIKey is PFFHGHOPAOJTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5S/c1-22(2)17-12-15(20(31)29-23(3)7-10-36(33,34)11-8-23)4-5-18(17)30(21(22)32)19-13-16(6-9-28-19)35-14-24(25,26)27/h4-6,9,12-13H,7-8,10-11,14H2,1-3H3,(H,29,31).
What are the key properties of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide?
3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide has a molecular weight of 525.55 g/mol, XLogP of 3.68, 5 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-(2,2,2-trifluoroethoxy)-2-pyridinyl]indole-5-carboxamide is sourced from PubChem (CID 163200686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).