3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide

C25H19Cl2FN2O3S — CID 134521896

IUPAC3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cc(Cl)cc(Cl)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H19Cl2FN2O3S/c26-17-9-16(10-18(27)12-17)23-13-30(21-4-2-19(28)3-5-21)24-11-15(1-6-22(23)24)25(31)29-20-7-8-34(32,33)14-20/h1-6,9-13,20H,7-8,14H2,(H,29,31)
InChIKeyMVWIUCTVNNIUFC-UHFFFAOYSA-N
MW517.41 g/mol
LogP5.66
Rot. Bonds4

About 3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide

3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (PubChem CID 134521896) has the molecular formula C25H19Cl2FN2O3S and a molecular weight of 517.41 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
PubChem CID134521896
Molecular FormulaC25H19Cl2FN2O3S
Molecular Weight517.41 g/mol
Exact Mass516.05
IUPAC Name3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cc(Cl)cc(Cl)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H19Cl2FN2O3S/c26-17-9-16(10-18(27)12-17)23-13-30(21-4-2-19(28)3-5-21)24-11-15(1-6-22(23)24)25(31)29-20-7-8-34(32,33)14-20/h1-6,9-13,20H,7-8,14H2,(H,29,31)
InChIKeyMVWIUCTVNNIUFC-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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Related Compounds

N-(3,5-dichloro-4-pyridinyl)-3-methyl-1-[(4-methylsulfonylphenyl)methyl]indole-6-carboxamide
CID 22663258
cis-3-chloro-N-(2-((4-(2-oxopyridin-1(2H)-yl)phenylsulfonyl)methyl)cyclohexyl)-1H-indole-6-carboxamide
CID 11466604
3-chloro-N-[(1R,2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
CID 44432529
US10550080, Example 11
CID 132020480
(3Z)-3-[[1-(2,6-dichlorobenzoyl)indol-3-yl]methylidene]-1H-indol-2-one
CID 49844546
(6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone
CID 118734428
N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
CID 166632006
N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
CID 166634827
1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide
CID 166634897
N-(2-(5-Chloro-1-methyl-1H-indol-3-yl)ethyl)-4-(3-fluorobenzyl)benzamide
CID 67974639
(2S)-3-[2-(3-carbamoylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-2-carboxamide
CID 68284341
3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-N-(phenylsulfonyl)-1H-indole-6-carboxamide
CID 118322358

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The IUPAC name of 3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (CID 134521896) is 3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The canonical SMILES for 3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cc(Cl)cc(Cl)c3)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The InChIKey is MVWIUCTVNNIUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN2O3S/c26-17-9-16(10-18(27)12-17)23-13-30(21-4-2-19(28)3-5-21)24-11-15(1-6-22(23)24)25(31)29-20-7-8-34(32,33)14-20/h1-6,9-13,20H,7-8,14H2,(H,29,31).
What are the key properties of 3-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
3-(3,5-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-(3,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is sourced from PubChem (CID 134521896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).