methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate

C20H16BrClFNO4S — CID 25218839

IUPACmethyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate
SMILESCOC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C20H16BrClFNO4S/c1-28-19(25)20(23,29(26,27)14-4-2-3-12(21)9-14)11-7-15-16-10-13(22)5-6-17(16)24-18(15)8-11/h2-6,9-11,24H,7-8H2,1H3/t11-,20+/m1/s1
InChIKeyHTTQXFNNULAJHM-GIPWTMENSA-N
MW500.77 g/mol
LogP4.61
Rot. Bonds4

About methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate

methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate (PubChem CID 25218839) has the molecular formula C20H16BrClFNO4S and a molecular weight of 500.77 g/mol. Its IUPAC name is methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate
PubChem CID25218839
Molecular FormulaC20H16BrClFNO4S
Molecular Weight500.77 g/mol
Exact Mass498.97
IUPAC Namemethyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate
SMILESCOC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C20H16BrClFNO4S/c1-28-19(25)20(23,29(26,27)14-4-2-3-12(21)9-14)11-7-15-16-10-13(22)5-6-17(16)24-18(15)8-11/h2-6,9-11,24H,7-8H2,1H3/t11-,20+/m1/s1
InChIKeyHTTQXFNNULAJHM-GIPWTMENSA-N
XLogP4.61
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.77
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate?
The IUPAC name of methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate (CID 25218839) is methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate.
What is the SMILES notation for methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate?
The canonical SMILES for methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate is COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate?
The InChIKey is HTTQXFNNULAJHM-GIPWTMENSA-N. The full InChI is InChI=1S/C20H16BrClFNO4S/c1-28-19(25)20(23,29(26,27)14-4-2-3-12(21)9-14)11-7-15-16-10-13(22)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-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate?
methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate has a molecular weight of 500.77 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-bromophenyl)sulfonyl-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate is sourced from PubChem (CID 25218839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).