2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid

C23H23ClN2O6S — CID 141152292

IUPAC2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid
SMILESCOc1ccc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)NC4CCCCC4)c3)c(C(=O)C(=O)O)c2c1
InChIInChI=1S/C23H23ClN2O6S/c1-32-15-8-10-18-16(12-15)20(22(27)23(28)29)21(25-18)13-7-9-17(24)19(11-13)33(30,31)26-14-5-3-2-4-6-14/h7-12,14,25-26H,2-6H2,1H3,(H,28,29)
InChIKeyQFPUZEWPVFYTFF-UHFFFAOYSA-N
MW490.97 g/mol
LogP4.38
Rot. Bonds7

About 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid

2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid (PubChem CID 141152292) has the molecular formula C23H23ClN2O6S and a molecular weight of 490.97 g/mol. Its IUPAC name is 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid
PubChem CID141152292
Molecular FormulaC23H23ClN2O6S
Molecular Weight490.97 g/mol
Exact Mass490.10
IUPAC Name2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid
SMILESCOc1ccc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)NC4CCCCC4)c3)c(C(=O)C(=O)O)c2c1
InChIInChI=1S/C23H23ClN2O6S/c1-32-15-8-10-18-16(12-15)20(22(27)23(28)29)21(25-18)13-7-9-17(24)19(11-13)33(30,31)26-14-5-3-2-4-6-14/h7-12,14,25-26H,2-6H2,1H3,(H,28,29)
InChIKeyQFPUZEWPVFYTFF-UHFFFAOYSA-N
XLogP4.38
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid (CID 141152292) is 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid is COc1ccc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)NC4CCCCC4)c3)c(C(=O)C(=O)O)c2c1.
What is the InChIKey of 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid?
The InChIKey is QFPUZEWPVFYTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6S/c1-32-15-8-10-18-16(12-15)20(22(27)23(28)29)21(25-18)13-7-9-17(24)19(11-13)33(30,31)26-14-5-3-2-4-6-14/h7-12,14,25-26H,2-6H2,1H3,(H,28,29).
What are the key properties of 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid?
2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid has a molecular weight of 490.97 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-5-methoxy-1H-indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 141152292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).