methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate

C21H17ClF3NO4S — CID 11236788

IUPACmethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate
SMILESCOC(=O)C(F)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H17ClF3NO4S/c1-30-20(27)21(25,31(28,29)13-4-6-16(23)17(24)10-13)11-2-5-14-15-9-12(22)3-7-18(15)26-19(14)8-11/h3-4,6-7,9-11,26H,2,5,8H2,1H3
InChIKeyORESGCGBQFGSGO-UHFFFAOYSA-N
MW471.88 g/mol
LogP4.52
Rot. Bonds4

About methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate

methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate (PubChem CID 11236788) has the molecular formula C21H17ClF3NO4S and a molecular weight of 471.88 g/mol. Its IUPAC name is methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate
PubChem CID11236788
Molecular FormulaC21H17ClF3NO4S
Molecular Weight471.88 g/mol
Exact Mass471.05
IUPAC Namemethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate
SMILESCOC(=O)C(F)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H17ClF3NO4S/c1-30-20(27)21(25,31(28,29)13-4-6-16(23)17(24)10-13)11-2-5-14-15-9-12(22)3-7-18(15)26-19(14)8-11/h3-4,6-7,9-11,26H,2,5,8H2,1H3
InChIKeyORESGCGBQFGSGO-UHFFFAOYSA-N
XLogP4.52
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate
CID 11442450
2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 141123679
2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide
CID 11328475
2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile
CID 11315631
2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide
CID 67011783
diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate
CID 45039002
methyl 2-(3-chlorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate
CID 67267953
6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
CID 21452712
(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate
CID 23470301
2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid
CID 23463663
5-chloro-2-methoxy-N-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)benzamide
CID 84579933
6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide
CID 11638914

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate?
The IUPAC name of methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate (CID 11236788) is methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate.
What is the SMILES notation for methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate?
The canonical SMILES for methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate is COC(=O)C(F)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate?
The InChIKey is ORESGCGBQFGSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO4S/c1-30-20(27)21(25,31(28,29)13-4-6-16(23)17(24)10-13)11-2-5-14-15-9-12(22)3-7-18(15)26-19(14)8-11/h3-4,6-7,9-11,26H,2,5,8H2,1H3.
What are the key properties of methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate?
methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate has a molecular weight of 471.88 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate is sourced from PubChem (CID 11236788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).