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

C22H20Cl3NO4S — CID 25218830

IUPACmethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate
SMILESCOC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl3NO4S/c1-22(21(27)30-2,31(28,29)14-5-7-17(24)18(25)11-14)12-3-6-15-16-10-13(23)4-8-19(16)26-20(15)9-12/h4-5,7-8,10-12,26H,3,6,9H2,1-2H3/t12-,22+/m1/s1
InChIKeyWUCULNIWKNLKMF-IPQOISQHSA-N
MW500.83 g/mol
LogP5.64
Rot. Bonds4

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

methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate (PubChem CID 25218830) has the molecular formula C22H20Cl3NO4S and a molecular weight of 500.83 g/mol. Its IUPAC name is methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate
PubChem CID25218830
Molecular FormulaC22H20Cl3NO4S
Molecular Weight500.83 g/mol
Exact Mass499.02
IUPAC Namemethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate
SMILESCOC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl3NO4S/c1-22(21(27)30-2,31(28,29)14-5-7-17(24)18(25)11-14)12-3-6-15-16-10-13(23)4-8-19(16)26-20(15)9-12/h4-5,7-8,10-12,26H,3,6,9H2,1-2H3/t12-,22+/m1/s1
InChIKeyWUCULNIWKNLKMF-IPQOISQHSA-N
XLogP5.64
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.83
LogP ≤ 55.64
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-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate?
The IUPAC name of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate (CID 25218830) is methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate is COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate?
The InChIKey is WUCULNIWKNLKMF-IPQOISQHSA-N. The full InChI is InChI=1S/C22H20Cl3NO4S/c1-22(21(27)30-2,31(28,29)14-5-7-17(24)18(25)11-14)12-3-6-15-16-10-13(23)4-8-19(16)26-20(15)9-12/h4-5,7-8,10-12,26H,3,6,9H2,1-2H3/t12-,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-(3,4-dichlorophenyl)sulfonylpropanoate?
methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(3,4-dichlorophenyl)sulfonylpropanoate has a molecular weight of 500.83 g/mol, XLogP of 5.64, 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-(3,4-dichlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 25218830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).