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

C19H16ClFN2O4S — CID 25218841

IUPACmethyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate
SMILESCOC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C19H16ClFN2O4S/c1-27-18(24)19(21,28(25,26)17-4-2-3-7-22-17)11-8-13-14-10-12(20)5-6-15(14)23-16(13)9-11/h2-7,10-11,23H,8-9H2,1H3/t11-,19+/m1/s1
InChIKeyTWQMTZMVDLJNNX-WYRIXSBYSA-N
MW422.87 g/mol
LogP3.24
Rot. Bonds4

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

methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate (PubChem CID 25218841) has the molecular formula C19H16ClFN2O4S and a molecular weight of 422.87 g/mol. Its IUPAC name is methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate
PubChem CID25218841
Molecular FormulaC19H16ClFN2O4S
Molecular Weight422.87 g/mol
Exact Mass422.05
IUPAC Namemethyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate
SMILESCOC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C19H16ClFN2O4S/c1-27-18(24)19(21,28(25,26)17-4-2-3-7-22-17)11-8-13-14-10-12(20)5-6-15(14)23-16(13)9-11/h2-7,10-11,23H,8-9H2,1H3/t11-,19+/m1/s1
InChIKeyTWQMTZMVDLJNNX-WYRIXSBYSA-N
XLogP3.24
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate with MolForge

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

Launch Full Analysis

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-pyridin-2-ylsulfonylacetate?
The IUPAC name of methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate (CID 25218841) is methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate.
What is the SMILES notation for methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate?
The canonical SMILES for methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate is COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccn1.
What is the InChIKey of methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate?
The InChIKey is TWQMTZMVDLJNNX-WYRIXSBYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4S/c1-27-18(24)19(21,28(25,26)17-4-2-3-7-22-17)11-8-13-14-10-12(20)5-6-15(14)23-16(13)9-11/h2-7,10-11,23H,8-9H2,1H3/t11-,19+/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-pyridin-2-ylsulfonylacetate?
methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate has a molecular weight of 422.87 g/mol, XLogP of 3.24, 4 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-pyridin-2-ylsulfonylacetate is sourced from PubChem (CID 25218841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).