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

C20H17ClFNO4S — CID 44564595

IUPACmethyl (2S)-2-(benzenesulfonyl)-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)c1ccccc1
InChIInChI=1S/C20H17ClFNO4S/c1-27-19(24)20(22,28(25,26)14-5-3-2-4-6-14)12-9-15-16-11-13(21)7-8-17(16)23-18(15)10-12/h2-8,11-12,23H,9-10H2,1H3/t12-,20+/m1/s1
InChIKeyQDPMNNPASKMUCE-ODXCJYRJSA-N
MW421.88 g/mol
LogP3.85
Rot. Bonds4

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

methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate (PubChem CID 44564595) has the molecular formula C20H17ClFNO4S and a molecular weight of 421.88 g/mol. Its IUPAC name is methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate
PubChem CID44564595
Molecular FormulaC20H17ClFNO4S
Molecular Weight421.88 g/mol
Exact Mass421.06
IUPAC Namemethyl (2S)-2-(benzenesulfonyl)-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)c1ccccc1
InChIInChI=1S/C20H17ClFNO4S/c1-27-19(24)20(22,28(25,26)14-5-3-2-4-6-14)12-9-15-16-11-13(21)7-8-17(16)23-18(15)10-12/h2-8,11-12,23H,9-10H2,1H3/t12-,20+/m1/s1
InChIKeyQDPMNNPASKMUCE-ODXCJYRJSA-N
XLogP3.85
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.85
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-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate?
The IUPAC name of methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate (CID 44564595) is methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate.
What is the SMILES notation for methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate?
The canonical SMILES for methyl (2S)-2-(benzenesulfonyl)-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)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate?
The InChIKey is QDPMNNPASKMUCE-ODXCJYRJSA-N. The full InChI is InChI=1S/C20H17ClFNO4S/c1-27-19(24)20(22,28(25,26)14-5-3-2-4-6-14)12-9-15-16-11-13(21)7-8-17(16)23-18(15)10-12/h2-8,11-12,23H,9-10H2,1H3/t12-,20+/m1/s1.
What are the key properties of methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate?
methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate has a molecular weight of 421.88 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate is sourced from PubChem (CID 44564595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).