N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide

C23H29N5O5S — CID 66858653

IUPACN-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2ccc(OCC(C)=O)cc21
InChIInChI=1S/C23H29N5O5S/c1-5-6-12-24-34(31,32)26-22(30)10-9-20-17(3)25-27(4)23(20)28-13-11-18-7-8-19(14-21(18)28)33-15-16(2)29/h7-11,13-14,24H,5-6,12,15H2,1-4H3,(H,26,30)
InChIKeyGJIFIYZGIIKVKY-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.40
Rot. Bonds11

About N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide

N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide (PubChem CID 66858653) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
PubChem CID66858653
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC NameN-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2ccc(OCC(C)=O)cc21
InChIInChI=1S/C23H29N5O5S/c1-5-6-12-24-34(31,32)26-22(30)10-9-20-17(3)25-27(4)23(20)28-13-11-18-7-8-19(14-21(18)28)33-15-16(2)29/h7-11,13-14,24H,5-6,12,15H2,1-4H3,(H,26,30)
InChIKeyGJIFIYZGIIKVKY-UHFFFAOYSA-N
XLogP2.40
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-Methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
CID 16028941
US10954240, Example 42
CID 118930246
US10954240, Example 43
CID 118930247
N-[(4-Butoxyphenyl)methyl]-2-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]acetamide
CID 16028943
US10954240, Example 37
CID 118930227
3-(5-Fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144832364
3-(6-Cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144832407
1-[2-(3-Fluoropyrrolidin-1-yl)-4-pyridinyl]-6-propan-2-yloxyindazole
CID 156160651
2-(3-ethoxy-4-ethylpyrazol-1-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyridin-4-amine
CID 156201577
2-(5-fluoro-6-methoxyindol-1-yl)-N-[(4-methyl-2-pyrazol-1-yl-3-pyridinyl)methyl]acetamide
CID 178636562
1-methyl-2-(1-methylpyrazol-4-yl)-N-(3-propan-2-yloxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
CID 71447343
N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
CID 70781137

Frequently Asked Questions

What is the IUPAC name of N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide (CID 66858653) is N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide is CCCCNS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2ccc(OCC(C)=O)cc21.
What is the InChIKey of N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is GJIFIYZGIIKVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-5-6-12-24-34(31,32)26-22(30)10-9-20-17(3)25-27(4)23(20)28-13-11-18-7-8-19(14-21(18)28)33-15-16(2)29/h7-11,13-14,24H,5-6,12,15H2,1-4H3,(H,26,30).
What are the key properties of N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 487.58 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66858653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).