N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide

C26H20F4N2O3S — CID 134534336

IUPACN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H20F4N2O3S/c27-19-5-7-21(8-6-19)32-14-23(16-2-1-3-18(12-16)26(28,29)30)22-9-4-17(13-24(22)32)25(33)31-20-10-11-36(34,35)15-20/h1-9,12-14,20H,10-11,15H2,(H,31,33)
InChIKeyOIZBROMVFORZNF-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.37
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide (PubChem CID 134534336) has the molecular formula C26H20F4N2O3S and a molecular weight of 516.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide
PubChem CID134534336
Molecular FormulaC26H20F4N2O3S
Molecular Weight516.52 g/mol
Exact Mass516.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H20F4N2O3S/c27-19-5-7-21(8-6-19)32-14-23(16-2-1-3-18(12-16)26(28,29)30)22-9-4-17(13-24(22)32)25(33)31-20-10-11-36(34,35)15-20/h1-9,12-14,20H,10-11,15H2,(H,31,33)
InChIKeyOIZBROMVFORZNF-UHFFFAOYSA-N
XLogP5.37
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide (CID 134534336) is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide?
The InChIKey is OIZBROMVFORZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O3S/c27-19-5-7-21(8-6-19)32-14-23(16-2-1-3-18(12-16)26(28,29)30)22-9-4-17(13-24(22)32)25(33)31-20-10-11-36(34,35)15-20/h1-9,12-14,20H,10-11,15H2,(H,31,33).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]indole-6-carboxamide is sourced from PubChem (CID 134534336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).