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

C25H27F4N3O5S — CID 163200688

IUPAC3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(F)(F)C(F)F)ccn2)CCS(=O)(=O)CC1
InChIInChI=1S/C25H27F4N3O5S/c1-23(2)17-12-15(20(33)31-24(3)7-10-38(35,36)11-8-24)4-5-18(17)32(22(23)34)19-13-16(6-9-30-19)37-14-25(28,29)21(26)27/h4-6,9,12-13,21H,7-8,10-11,14H2,1-3H3,(H,31,33)
InChIKeyNKXUTZBGNVZLHD-UHFFFAOYSA-N
MW557.57 g/mol
LogP4.01
Rot. Bonds7

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

3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide (PubChem CID 163200688) has the molecular formula C25H27F4N3O5S and a molecular weight of 557.57 g/mol. Its IUPAC name is 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide
PubChem CID163200688
Molecular FormulaC25H27F4N3O5S
Molecular Weight557.57 g/mol
Exact Mass557.16
IUPAC Name3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(F)(F)C(F)F)ccn2)CCS(=O)(=O)CC1
InChIInChI=1S/C25H27F4N3O5S/c1-23(2)17-12-15(20(33)31-24(3)7-10-38(35,36)11-8-24)4-5-18(17)32(22(23)34)19-13-16(6-9-30-19)37-14-25(28,29)21(26)27/h4-6,9,12-13,21H,7-8,10-11,14H2,1-3H3,(H,31,33)
InChIKeyNKXUTZBGNVZLHD-UHFFFAOYSA-N
XLogP4.01
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.01
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-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide?
The IUPAC name of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide (CID 163200688) is 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,3,3-tetrafluoropropoxy)-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-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide?
The canonical SMILES for 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide is CC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(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-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide?
The InChIKey is NKXUTZBGNVZLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O5S/c1-23(2)17-12-15(20(33)31-24(3)7-10-38(35,36)11-8-24)4-5-18(17)32(22(23)34)19-13-16(6-9-30-19)37-14-25(28,29)21(26)27/h4-6,9,12-13,21H,7-8,10-11,14H2,1-3H3,(H,31,33).
What are the key properties of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide?
3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[4-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide has a molecular weight of 557.57 g/mol, XLogP of 4.01, 7 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-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]indole-5-carboxamide is sourced from PubChem (CID 163200688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).