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

C20H16Cl2FNO4S — CID 11442450

IUPACmethyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate
SMILESCOC(=O)C(F)(C1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H16Cl2FNO4S/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
InChIKeyMTRFPHKOVNDQRZ-UHFFFAOYSA-N
MW456.32 g/mol
LogP4.50
Rot. Bonds4

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

methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate (PubChem CID 11442450) has the molecular formula C20H16Cl2FNO4S and a molecular weight of 456.32 g/mol. Its IUPAC name is methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate
PubChem CID11442450
Molecular FormulaC20H16Cl2FNO4S
Molecular Weight456.32 g/mol
Exact Mass455.02
IUPAC Namemethyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate
SMILESCOC(=O)C(F)(C1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H16Cl2FNO4S/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
InChIKeyMTRFPHKOVNDQRZ-UHFFFAOYSA-N
XLogP4.50
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate
CID 11236788
2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide
CID 11328475
methyl 2-(3-chlorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate
CID 67267953
5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 11397365
2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile
CID 11315631
2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid
CID 161242818
2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 141123679
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
2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole
CID 67011558
2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)acetic acid
CID 71384182
methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 146388025

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate?
The IUPAC name of methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate (CID 11442450) is methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate.
What is the SMILES notation for methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate?
The canonical SMILES for methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate is COC(=O)C(F)(C1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate?
The InChIKey is MTRFPHKOVNDQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FNO4S/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.
What are the key properties of methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate?
methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate has a molecular weight of 456.32 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate is sourced from PubChem (CID 11442450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).