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

C23H24ClNO5S — CID 25218833

IUPACmethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate
SMILESCOC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1OC
InChIInChI=1S/C23H24ClNO5S/c1-23(22(26)30-3,31(27,28)21-7-5-4-6-20(21)29-2)14-8-10-16-17-13-15(24)9-11-18(17)25-19(16)12-14/h4-7,9,11,13-14,25H,8,10,12H2,1-3H3/t14-,23+/m1/s1
InChIKeyGYQVWNOSYMGCOY-FATZIPQQSA-N
MW461.97 g/mol
LogP4.34
Rot. Bonds5

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

methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate (PubChem CID 25218833) has the molecular formula C23H24ClNO5S and a molecular weight of 461.97 g/mol. Its IUPAC name is methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate
PubChem CID25218833
Molecular FormulaC23H24ClNO5S
Molecular Weight461.97 g/mol
Exact Mass461.11
IUPAC Namemethyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate
SMILESCOC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1OC
InChIInChI=1S/C23H24ClNO5S/c1-23(22(26)30-3,31(27,28)21-7-5-4-6-20(21)29-2)14-8-10-16-17-13-15(24)9-11-18(17)25-19(16)12-14/h4-7,9,11,13-14,25H,8,10,12H2,1-3H3/t14-,23+/m1/s1
InChIKeyGYQVWNOSYMGCOY-FATZIPQQSA-N
XLogP4.34
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyphenyl)sulfonylpropanoate?
The IUPAC name of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate (CID 25218833) is methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate is COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1OC.
What is the InChIKey of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate?
The InChIKey is GYQVWNOSYMGCOY-FATZIPQQSA-N. The full InChI is InChI=1S/C23H24ClNO5S/c1-23(22(26)30-3,31(27,28)21-7-5-4-6-20(21)29-2)14-8-10-16-17-13-15(24)9-11-18(17)25-19(16)12-14/h4-7,9,11,13-14,25H,8,10,12H2,1-3H3/t14-,23+/m1/s1.
What are the key properties of methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate?
methyl (2S)-2-[(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-2-(2-methoxyphenyl)sulfonylpropanoate has a molecular weight of 461.97 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-methoxyphenyl)sulfonylpropanoate is sourced from PubChem (CID 25218833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).