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

C21H19ClFNO5S — CID 25218836

IUPACmethyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-methoxyphenyl)sulfonylacetate
SMILESCOC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C21H19ClFNO5S/c1-28-14-4-3-5-15(11-14)30(26,27)21(23,20(25)29-2)12-8-16-17-10-13(22)6-7-18(17)24-19(16)9-12/h3-7,10-12,24H,8-9H2,1-2H3/t12-,21+/m1/s1
InChIKeyMBYSDJHWBSSHJB-GTJPDFRWSA-N
MW451.90 g/mol
LogP3.86
Rot. Bonds5

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

methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-methoxyphenyl)sulfonylacetate (PubChem CID 25218836) has the molecular formula C21H19ClFNO5S and a molecular weight of 451.90 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-methoxyphenyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-methoxyphenyl)sulfonylacetate
PubChem CID25218836
Molecular FormulaC21H19ClFNO5S
Molecular Weight451.90 g/mol
Exact Mass451.07
IUPAC Namemethyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-methoxyphenyl)sulfonylacetate
SMILESCOC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C21H19ClFNO5S/c1-28-14-4-3-5-15(11-14)30(26,27)21(23,20(25)29-2)12-8-16-17-10-13(22)6-7-18(17)24-19(16)9-12/h3-7,10-12,24H,8-9H2,1-2H3/t12-,21+/m1/s1
InChIKeyMBYSDJHWBSSHJB-GTJPDFRWSA-N
XLogP3.86
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-methoxyphenyl)sulfonylacetate?
The IUPAC name of methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-methoxyphenyl)sulfonylacetate (CID 25218836) is methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-methoxyphenyl)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-methoxyphenyl)sulfonylacetate?
The canonical SMILES for methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-methoxyphenyl)sulfonylacetate is COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(OC)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-methoxyphenyl)sulfonylacetate?
The InChIKey is MBYSDJHWBSSHJB-GTJPDFRWSA-N. The full InChI is InChI=1S/C21H19ClFNO5S/c1-28-14-4-3-5-15(11-14)30(26,27)21(23,20(25)29-2)12-8-16-17-10-13(22)6-7-18(17)24-19(16)9-12/h3-7,10-12,24H,8-9H2,1-2H3/t12-,21+/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-methoxyphenyl)sulfonylacetate?
methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(3-methoxyphenyl)sulfonylacetate has a molecular weight of 451.90 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenyl)sulfonylacetate is sourced from PubChem (CID 25218836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).