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

C26H20F4N2O4S — CID 139465033

IUPACN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(OC(F)(F)F)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H20F4N2O4S/c27-18-5-7-20(8-6-18)32-14-23(16-2-1-3-21(12-16)36-26(28,29)30)22-9-4-17(13-24(22)32)25(33)31-19-10-11-37(34,35)15-19/h1-9,12-14,19H,10-11,15H2,(H,31,33)
InChIKeyBLFSTNREZQLNPE-UHFFFAOYSA-N
MW532.52 g/mol
LogP5.25
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide (PubChem CID 139465033) has the molecular formula C26H20F4N2O4S and a molecular weight of 532.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide
PubChem CID139465033
Molecular FormulaC26H20F4N2O4S
Molecular Weight532.52 g/mol
Exact Mass532.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(OC(F)(F)F)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H20F4N2O4S/c27-18-5-7-20(8-6-18)32-14-23(16-2-1-3-21(12-16)36-26(28,29)30)22-9-4-17(13-24(22)32)25(33)31-19-10-11-37(34,35)15-19/h1-9,12-14,19H,10-11,15H2,(H,31,33)
InChIKeyBLFSTNREZQLNPE-UHFFFAOYSA-N
XLogP5.25
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 204056
CID 204056
CID 9986282
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CID 14626819
CID 14626819
CID 15013783
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CID 15013791
CID 15013791
CID 44460797
CID 44460797
CID 10054552
CID 10054552
CID 10349048
CID 10349048
CID 10394412
CID 10394412
CID 14626820
CID 14626820
CID 14626821
CID 14626821
CID 44460504
CID 44460504

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide (CID 139465033) is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(OC(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-(trifluoromethoxy)phenyl]indole-6-carboxamide?
The InChIKey is BLFSTNREZQLNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O4S/c27-18-5-7-20(8-6-18)32-14-23(16-2-1-3-21(12-16)36-26(28,29)30)22-9-4-17(13-24(22)32)25(33)31-19-10-11-37(34,35)15-19/h1-9,12-14,19H,10-11,15H2,(H,31,33).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide has a molecular weight of 532.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]indole-6-carboxamide is sourced from PubChem (CID 139465033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).