2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid

C21H19ClFNO4S — CID 141123679

IUPAC2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid
SMILESCC(C(=O)O)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO4S/c1-21(20(25)26,29(27,28)15-6-4-14(23)5-7-15)12-2-8-16-17-11-13(22)3-9-18(17)24-19(16)10-12/h3-7,9,11-12,24H,2,8,10H2,1H3,(H,25,26)
InChIKeyAWJLFNYIGXDELZ-UHFFFAOYSA-N
MW435.90 g/mol
LogP4.38
Rot. Bonds4

About 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid

2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid (PubChem CID 141123679) has the molecular formula C21H19ClFNO4S and a molecular weight of 435.90 g/mol. Its IUPAC name is 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid
PubChem CID141123679
Molecular FormulaC21H19ClFNO4S
Molecular Weight435.90 g/mol
Exact Mass435.07
IUPAC Name2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid
SMILESCC(C(=O)O)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO4S/c1-21(20(25)26,29(27,28)15-6-4-14(23)5-7-15)12-2-8-16-17-11-13(22)3-9-18(17)24-19(16)10-12/h3-7,9,11-12,24H,2,8,10H2,1H3,(H,25,26)
InChIKeyAWJLFNYIGXDELZ-UHFFFAOYSA-N
XLogP4.38
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid?
The IUPAC name of 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid (CID 141123679) is 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid?
The canonical SMILES for 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid is CC(C(=O)O)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid?
The InChIKey is AWJLFNYIGXDELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO4S/c1-21(20(25)26,29(27,28)15-6-4-14(23)5-7-15)12-2-8-16-17-11-13(22)3-9-18(17)24-19(16)10-12/h3-7,9,11-12,24H,2,8,10H2,1H3,(H,25,26).
What are the key properties of 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid?
2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid has a molecular weight of 435.90 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 141123679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).