methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate

C21H18ClF2NO4S — CID 25218835

IUPACmethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate
SMILESCOC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C21H18ClF2NO4S/c1-29-20(26)21(24,30(27,28)15-4-2-3-14(23)11-15)12-5-7-16-17-10-13(22)6-8-18(17)25-19(16)9-12/h2-4,6,8,10-12,25H,5,7,9H2,1H3/t12-,21+/m1/s1
InChIKeyTUWUXPOHUVIUKC-GTJPDFRWSA-N
MW453.89 g/mol
LogP4.38
Rot. Bonds4

About methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate

methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate (PubChem CID 25218835) has the molecular formula C21H18ClF2NO4S and a molecular weight of 453.89 g/mol. Its IUPAC name is methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate
PubChem CID25218835
Molecular FormulaC21H18ClF2NO4S
Molecular Weight453.89 g/mol
Exact Mass453.06
IUPAC Namemethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate
SMILESCOC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C21H18ClF2NO4S/c1-29-20(26)21(24,30(27,28)15-4-2-3-14(23)11-15)12-5-7-16-17-10-13(22)6-8-18(17)25-19(16)9-12/h2-4,6,8,10-12,25H,5,7,9H2,1H3/t12-,21+/m1/s1
InChIKeyTUWUXPOHUVIUKC-GTJPDFRWSA-N
XLogP4.38
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 54.38
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 (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]propanoate
CID 25218828
Tetrahydro-carbazole, (+/-)12
CID 25218829
Tetrahydro-carbazole, (+/-)14
CID 25218831
Tetrahydro-carbazole, (+/-)15
CID 25218832
Tetrahydro-carbazole, (+/-)17
CID 25218834
Tetrahydro-cyclopenta[b]indole, (+/-)20
CID 25218837
Tetrahydro-cyclopenta[b]indole, (+/-)21
CID 25218838
Tetrahydro-cyclopenta[b]indole, (+/-)22
CID 25218839
methyl (2S)-2-[(2R)-7-chloro-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]-2-fluoro-2-(pyridine-3-sulfonyl)acetate
CID 25218840
Tetrahydro-carbazole, (+/-)13
CID 25218830
Tetrahydro-carbazole, (+/-)16
CID 25218833
methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate
CID 44564595

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate?
The IUPAC name of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate (CID 25218835) is methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate.
What is the SMILES notation for methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate?
The canonical SMILES for methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate is COC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate?
The InChIKey is TUWUXPOHUVIUKC-GTJPDFRWSA-N. The full InChI is InChI=1S/C21H18ClF2NO4S/c1-29-20(26)21(24,30(27,28)15-4-2-3-14(23)11-15)12-5-7-16-17-10-13(22)6-8-18(17)25-19(16)9-12/h2-4,6,8,10-12,25H,5,7,9H2,1H3/t12-,21+/m1/s1.
What are the key properties of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate?
methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate has a molecular weight of 453.89 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate is sourced from PubChem (CID 25218835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).