3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide

C25H19Cl2FN2O3S — CID 134521957

IUPAC3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3c(Cl)cccc3Cl)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H19Cl2FN2O3S/c26-21-2-1-3-22(27)24(21)20-13-30(18-7-5-16(28)6-8-18)23-12-15(4-9-19(20)23)25(31)29-17-10-11-34(32,33)14-17/h1-9,12-13,17H,10-11,14H2,(H,29,31)
InChIKeyPZBMWFXZVCAWTR-UHFFFAOYSA-N
MW517.41 g/mol
LogP5.66
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide

3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (PubChem CID 134521957) has the molecular formula C25H19Cl2FN2O3S and a molecular weight of 517.41 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
PubChem CID134521957
Molecular FormulaC25H19Cl2FN2O3S
Molecular Weight517.41 g/mol
Exact Mass516.05
IUPAC Name3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3c(Cl)cccc3Cl)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H19Cl2FN2O3S/c26-21-2-1-3-22(27)24(21)20-13-30(18-7-5-16(28)6-8-18)23-12-15(4-9-19(20)23)25(31)29-17-10-11-34(32,33)14-17/h1-9,12-13,17H,10-11,14H2,(H,29,31)
InChIKeyPZBMWFXZVCAWTR-UHFFFAOYSA-N
XLogP5.66
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (CID 134521957) is 3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3c(Cl)cccc3Cl)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The InChIKey is PZBMWFXZVCAWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN2O3S/c26-21-2-1-3-22(27)24(21)20-13-30(18-7-5-16(28)6-8-18)23-12-15(4-9-19(20)23)25(31)29-17-10-11-34(32,33)14-17/h1-9,12-13,17H,10-11,14H2,(H,29,31).
What are the key properties of 3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide has a molecular weight of 517.41 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is sourced from PubChem (CID 134521957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).