methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate

C22H21ClFNO4S — CID 25218829

IUPACmethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate
SMILESCOC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21ClFNO4S/c1-22(21(26)29-2,30(27,28)16-7-5-15(24)6-8-16)13-3-9-17-18-12-14(23)4-10-19(18)25-20(17)11-13/h4-8,10,12-13,25H,3,9,11H2,1-2H3/t13-,22+/m1/s1
InChIKeyBUJFSGHBPYJFOP-DMZKTXOQSA-N
MW449.93 g/mol
LogP4.47
Rot. Bonds4

About methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate

methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 25218829) has the molecular formula C22H21ClFNO4S and a molecular weight of 449.93 g/mol. Its IUPAC name is methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate
PubChem CID25218829
Molecular FormulaC22H21ClFNO4S
Molecular Weight449.93 g/mol
Exact Mass449.09
IUPAC Namemethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate
SMILESCOC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21ClFNO4S/c1-22(21(26)29-2,30(27,28)16-7-5-15(24)6-8-16)13-3-9-17-18-12-14(23)4-10-19(18)25-20(17)11-13/h4-8,10,12-13,25H,3,9,11H2,1-2H3/t13-,22+/m1/s1
InChIKeyBUJFSGHBPYJFOP-DMZKTXOQSA-N
XLogP4.47
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 54.47
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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Related Compounds

methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]propanoate
CID 25218828
Tetrahydro-carbazole, (+/-)14
CID 25218831
Tetrahydro-carbazole, (+/-)15
CID 25218832
Tetrahydro-carbazole, (+/-)17
CID 25218834
Tetrahydro-carbazole, (+/-)18
CID 25218835
Tetrahydro-cyclopenta[b]indole, (+/-)20
CID 25218837
Tetrahydro-cyclopenta[b]indole, (+/-)21
CID 25218838
Tetrahydro-cyclopenta[b]indole, (+/-)22
CID 25218839
methyl (2S)-2-[(2R)-7-chloro-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]-2-fluoro-2-(pyridine-3-sulfonyl)acetate
CID 25218840
4-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid
CID 68677403
Tetrahydro-carbazole, (+/-)13
CID 25218830
Tetrahydro-carbazole, (+/-)16
CID 25218833

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate (CID 25218829) is methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate is COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is BUJFSGHBPYJFOP-DMZKTXOQSA-N. The full InChI is InChI=1S/C22H21ClFNO4S/c1-22(21(26)29-2,30(27,28)16-7-5-15(24)6-8-16)13-3-9-17-18-12-14(23)4-10-19(18)25-20(17)11-13/h4-8,10,12-13,25H,3,9,11H2,1-2H3/t13-,22+/m1/s1.
What are the key properties of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate?
methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 449.93 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 25218829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).