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

C26H22ClFN2O3S — CID 134521913

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4ccccc4Cl)cn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H22ClFN2O3S/c1-26(12-13-34(32,33)16-26)29-25(31)17-6-11-21-22(20-4-2-3-5-23(20)27)15-30(24(21)14-17)19-9-7-18(28)8-10-19/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)
InChIKeyGTVCYCZTPJZBKT-UHFFFAOYSA-N
MW496.99 g/mol
LogP5.40
Rot. Bonds4

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

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide (PubChem CID 134521913) has the molecular formula C26H22ClFN2O3S and a molecular weight of 496.99 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
PubChem CID134521913
Molecular FormulaC26H22ClFN2O3S
Molecular Weight496.99 g/mol
Exact Mass496.10
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4ccccc4Cl)cn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H22ClFN2O3S/c1-26(12-13-34(32,33)16-26)29-25(31)17-6-11-21-22(20-4-2-3-5-23(20)27)15-30(24(21)14-17)19-9-7-18(28)8-10-19/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)
InChIKeyGTVCYCZTPJZBKT-UHFFFAOYSA-N
XLogP5.40
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 55.40
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
US10550080, Example 31
CID 132020475
US10550080, Example 11
CID 132020480
N-cyclopropylsulfonyl-3-[4-(difluoromethyl)phenyl]-5-fluoro-1-methylindole-6-carboxamide
CID 132020526
US10550080, Example 18
CID 132020544
N-cyclopropylsulfonyl-5-fluoro-1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxamide
CID 132051677
4-{2-[1-(4-methylbenzoyl)-1H-indol-3-yl]ethyl}-1lambda~6~,4-thiazinane-1,1-dione
CID 1477637
(3Z)-3-[[1-(2,6-dichlorobenzoyl)indol-3-yl]methylidene]-1H-indol-2-one
CID 49844546
N-[1-[2-(2,4-dichlorophenyl)ethyl]indol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 73671285
N-[1-[2-(4-chlorophenyl)ethyl]indol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 76328385
(6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone
CID 118734428

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide (CID 134521913) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide is CC1(NC(=O)c2ccc3c(-c4ccccc4Cl)cn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The InChIKey is GTVCYCZTPJZBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O3S/c1-26(12-13-34(32,33)16-26)29-25(31)17-6-11-21-22(20-4-2-3-5-23(20)27)15-30(24(21)14-17)19-9-7-18(28)8-10-19/h2-11,14-15H,12-13,16H2,1H3,(H,29,31).
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide has a molecular weight of 496.99 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide is sourced from PubChem (CID 134521913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).