methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate

C20H16ClF2NO4S — CID 25218838

IUPACmethyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate
SMILESCOC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C20H16ClF2NO4S/c1-28-19(25)20(23,29(26,27)14-4-2-3-13(22)10-14)11-7-15-16-9-12(21)5-6-17(16)24-18(15)8-11/h2-6,9-11,24H,7-8H2,1H3/t11-,20+/m1/s1
InChIKeyXFCBZLRZOYZTSH-GIPWTMENSA-N
MW439.87 g/mol
LogP3.99
Rot. Bonds4

About methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate

methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate (PubChem CID 25218838) has the molecular formula C20H16ClF2NO4S and a molecular weight of 439.87 g/mol. Its IUPAC name is methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate
PubChem CID25218838
Molecular FormulaC20H16ClF2NO4S
Molecular Weight439.87 g/mol
Exact Mass439.05
IUPAC Namemethyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate
SMILESCOC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C20H16ClF2NO4S/c1-28-19(25)20(23,29(26,27)14-4-2-3-13(22)10-14)11-7-15-16-9-12(21)5-6-17(16)24-18(15)8-11/h2-6,9-11,24H,7-8H2,1H3/t11-,20+/m1/s1
InChIKeyXFCBZLRZOYZTSH-GIPWTMENSA-N
XLogP3.99
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 53.99
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

2-[(S)-(benzenesulfonyl)[(2R)-7-chloro-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]fluoromethyl]-5-methyl-1,3,4-oxadiazole
CID 25218846
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-carbazole, (+/-)18
CID 25218835
Tetrahydro-cyclopenta[b]indole, (+/-)19
CID 25218836
Tetrahydro-cyclopenta[b]indole, (+/-)20
CID 25218837
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
methyl (2S)-2-[(2R)-7-chloro-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]-2-fluoro-2-(pyridine-2-sulfonyl)acetate
CID 25218841

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate?
The IUPAC name of methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate (CID 25218838) is methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate.
What is the SMILES notation for methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate?
The canonical SMILES for methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate is COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate?
The InChIKey is XFCBZLRZOYZTSH-GIPWTMENSA-N. The full InChI is InChI=1S/C20H16ClF2NO4S/c1-28-19(25)20(23,29(26,27)14-4-2-3-13(22)10-14)11-7-15-16-9-12(21)5-6-17(16)24-18(15)8-11/h2-6,9-11,24H,7-8H2,1H3/t11-,20+/m1/s1.
What are the key properties of methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate?
methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate has a molecular weight of 439.87 g/mol, XLogP of 3.99, 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)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-fluorophenyl)sulfonylacetate is sourced from PubChem (CID 25218838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).