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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Related Compounds

2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid
CID 141152292
methyl 2-[5-chloro-2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]acetate
CID 69471701
potassium;acetic acid;2-chloro-5-(4-chloro-1,3-dihydroindol-3-id-2-yl)-N-cyclohexylbenzenesulfonamide
CID 158210629
2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane
CID 173172440
[2-[3-(cyclohexylsulfamoyl)-4-methylphenyl]-1H-indol-3-yl]methyl acetate
CID 150203480
2-[2-[3-(2-bicyclo[2.2.1]heptanylsulfamoyl)-4-chlorophenyl]-1H-indol-3-yl]acetic acid
CID 11612292
2-chloro-N-cyclopentyl-5-(2-oxo-3H-1,3-thiazol-4-yl)benzenesulfonamide
CID 91809475
4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 69468983
4-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 23329158
2,4-dichloro-5-(cyclohexylsulfamoyl)-N-phenylbenzamide
CID 1356387
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
[2-[4-(cyclohexylsulfamoyl)phenyl]-1H-indol-3-yl]methyl acetate
CID 151813192

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).