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

C22H21Cl2NO4S — CID 25218832

IUPACmethyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate
SMILESCOC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C22H21Cl2NO4S/c1-22(21(26)29-2,30(27,28)20-6-4-3-5-17(20)24)13-7-9-15-16-12-14(23)8-10-18(16)25-19(15)11-13/h3-6,8,10,12-13,25H,7,9,11H2,1-2H3/t13-,22+/m1/s1
InChIKeyGVGFPQNEINNGIL-DMZKTXOQSA-N
MW466.39 g/mol
LogP4.99
Rot. Bonds4

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

methyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate (PubChem CID 25218832) has the molecular formula C22H21Cl2NO4S and a molecular weight of 466.39 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate
PubChem CID25218832
Molecular FormulaC22H21Cl2NO4S
Molecular Weight466.39 g/mol
Exact Mass465.06
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate
SMILESCOC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C22H21Cl2NO4S/c1-22(21(26)29-2,30(27,28)20-6-4-3-5-17(20)24)13-7-9-15-16-12-14(23)8-10-18(16)25-19(15)11-13/h3-6,8,10,12-13,25H,7,9,11H2,1-2H3/t13-,22+/m1/s1
InChIKeyGVGFPQNEINNGIL-DMZKTXOQSA-N
XLogP4.99
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.99
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, (+/-)12
CID 25218829
Tetrahydro-carbazole, (+/-)14
CID 25218831
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
4-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid
CID 68677403
Tetrahydro-carbazole, (+/-)13
CID 25218830
Tetrahydro-carbazole, (+/-)16
CID 25218833
methyl (2S)-2-(benzenesulfonyl)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoroacetate
CID 44564595

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate (CID 25218832) is methyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate is COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate?
The InChIKey is GVGFPQNEINNGIL-DMZKTXOQSA-N. The full InChI is InChI=1S/C22H21Cl2NO4S/c1-22(21(26)29-2,30(27,28)20-6-4-3-5-17(20)24)13-7-9-15-16-12-14(23)8-10-18(16)25-19(15)11-13/h3-6,8,10,12-13,25H,7,9,11H2,1-2H3/t13-,22+/m1/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate?
methyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate has a molecular weight of 466.39 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)sulfonyl-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]propanoate is sourced from PubChem (CID 25218832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).