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

C23H29N5O5S — CID 66858650

IUPAC(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)/C=C/c1c(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)/b10-9+
InChIKeyGJIFIYZGIIKVKY-MDZDMXLPSA-N
MW487.58 g/mol
LogP2.40
Rot. Bonds11

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

(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide (PubChem CID 66858650) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
PubChem CID66858650
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)/C=C/c1c(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)/b10-9+
InChIKeyGJIFIYZGIIKVKY-MDZDMXLPSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide (CID 66858650) is (E)-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 (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-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=C/c1c(C)nn(C)c1-n1ccc2ccc(OCC(C)=O)cc21.
What is the InChIKey of (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is GJIFIYZGIIKVKY-MDZDMXLPSA-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)/b10-9+.
What are the key properties of (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
(E)-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 (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66858650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).