2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid

C22H21ClN2O5S — CID 174573531

IUPAC2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c(-c2ccc(Cl)c(S(=O)(=O)NC3CCCCC3)c2)[nH]c2ccccc12
InChIInChI=1S/C22H21ClN2O5S/c23-16-11-10-13(12-18(16)31(29,30)25-14-6-2-1-3-7-14)20-19(21(26)22(27)28)15-8-4-5-9-17(15)24-20/h4-5,8-12,14,24-25H,1-3,6-7H2,(H,27,28)
InChIKeyGUWFYSCMYUYADK-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.37
Rot. Bonds6

About 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid

2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid (PubChem CID 174573531) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid
PubChem CID174573531
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c(-c2ccc(Cl)c(S(=O)(=O)NC3CCCCC3)c2)[nH]c2ccccc12
InChIInChI=1S/C22H21ClN2O5S/c23-16-11-10-13(12-18(16)31(29,30)25-14-6-2-1-3-7-14)20-19(21(26)22(27)28)15-8-4-5-9-17(15)24-20/h4-5,8-12,14,24-25H,1-3,6-7H2,(H,27,28)
InChIKeyGUWFYSCMYUYADK-UHFFFAOYSA-N
XLogP4.37
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid (CID 174573531) is 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid is O=C(O)C(=O)c1c(-c2ccc(Cl)c(S(=O)(=O)NC3CCCCC3)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid?
The InChIKey is GUWFYSCMYUYADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c23-16-11-10-13(12-18(16)31(29,30)25-14-6-2-1-3-7-14)20-19(21(26)22(27)28)15-8-4-5-9-17(15)24-20/h4-5,8-12,14,24-25H,1-3,6-7H2,(H,27,28).
What are the key properties of 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid?
2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid has a molecular weight of 460.94 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 174573531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).