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

C21H20ClNO4S — CID 25218828

IUPACmethyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]propanoate
SMILESCOC(=O)[C@](C)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20ClNO4S/c1-21(20(24)27-2,28(25,26)15-6-4-3-5-7-15)13-10-16-17-12-14(22)8-9-18(17)23-19(16)11-13/h3-9,12-13,23H,10-11H2,1-2H3/t13-,21+/m1/s1
InChIKeyATLBWTISZKGUSO-ASSNKEHSSA-N
MW417.91 g/mol
LogP3.94
Rot. Bonds4

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

methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]propanoate (PubChem CID 25218828) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]propanoate
PubChem CID25218828
Molecular FormulaC21H20ClNO4S
Molecular Weight417.91 g/mol
Exact Mass417.08
IUPAC Namemethyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]propanoate
SMILESCOC(=O)[C@](C)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20ClNO4S/c1-21(20(24)27-2,28(25,26)15-6-4-3-5-7-15)13-10-16-17-12-14(22)8-9-18(17)23-19(16)11-13/h3-9,12-13,23H,10-11H2,1-2H3/t13-,21+/m1/s1
InChIKeyATLBWTISZKGUSO-ASSNKEHSSA-N
XLogP3.94
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 53.94
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]propanoate?
The IUPAC name of methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]propanoate (CID 25218828) is methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]propanoate is COC(=O)[C@](C)([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]propanoate?
The InChIKey is ATLBWTISZKGUSO-ASSNKEHSSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-21(20(24)27-2,28(25,26)15-6-4-3-5-7-15)13-10-16-17-12-14(22)8-9-18(17)23-19(16)11-13/h3-9,12-13,23H,10-11H2,1-2H3/t13-,21+/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]propanoate?
methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]propanoate has a molecular weight of 417.91 g/mol, XLogP of 3.94, 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]propanoate is sourced from PubChem (CID 25218828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).