3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide

C22H26ClN5O3S — CID 66860608

IUPAC3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C=CC(=O)NS(=O)(=O)NC1CCCCC1
InChIInChI=1S/C22H26ClN5O3S/c1-15-19(9-11-21(29)26-32(30,31)25-18-6-4-3-5-7-18)22(27(2)24-15)28-13-12-16-14-17(23)8-10-20(16)28/h8-14,18,25H,3-7H2,1-2H3,(H,26,29)
InChIKeyQKAMJECHENRPDB-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.62
Rot. Bonds6

About 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide

3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide (PubChem CID 66860608) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide
PubChem CID66860608
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC Name3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C=CC(=O)NS(=O)(=O)NC1CCCCC1
InChIInChI=1S/C22H26ClN5O3S/c1-15-19(9-11-21(29)26-32(30,31)25-18-6-4-3-5-7-18)22(27(2)24-15)28-13-12-16-14-17(23)8-10-20(16)28/h8-14,18,25H,3-7H2,1-2H3,(H,26,29)
InChIKeyQKAMJECHENRPDB-UHFFFAOYSA-N
XLogP3.62
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-Amino-1-methylpyrazol-4-yl)-[3-(5-chloro-1-ethylindol-2-yl)piperidin-1-yl]methanone
CID 118111824
N-(4-Chlorophenyl)-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028955
2-chloro-N-[2-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide
CID 24817412
N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine
CID 56659949
5-Chloro-1-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]indole
CID 121224995
US10040779, Example 79
CID 90216560
N-(5-chloro-2-methylphenyl)-4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide
CID 16028693
N-[(2-Chlorophenyl)methyl]-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028690
N-[(4-Chlorophenyl)methyl]-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028692
N-(2-Chlorophenyl)-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028953
US10023557, Example 105
CID 126501503
US11149037, Example 38
CID 142483139

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide?
The IUPAC name of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide (CID 66860608) is 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide.
What is the SMILES notation for 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide?
The canonical SMILES for 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide is Cc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C=CC(=O)NS(=O)(=O)NC1CCCCC1.
What is the InChIKey of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide?
The InChIKey is QKAMJECHENRPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-15-19(9-11-21(29)26-32(30,31)25-18-6-4-3-5-7-18)22(27(2)24-15)28-13-12-16-14-17(23)8-10-20(16)28/h8-14,18,25H,3-7H2,1-2H3,(H,26,29).
What are the key properties of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide?
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide has a molecular weight of 476.00 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide is sourced from PubChem (CID 66860608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).