(E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

C22H28N4O4S — CID 66859840

IUPAC(E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(OC)ccc21
InChIInChI=1S/C22H28N4O4S/c1-5-6-7-14-31(28,29)24-21(27)11-9-19-16(2)23-25(3)22(19)26-13-12-17-15-18(30-4)8-10-20(17)26/h8-13,15H,5-7,14H2,1-4H3,(H,24,27)/b11-9+
InChIKeyASGGAFJSKVYCIZ-PKNBQFBNSA-N
MW444.56 g/mol
LogP3.33
Rot. Bonds9

About (E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

(E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 66859840) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is (E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID66859840
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name(E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(OC)ccc21
InChIInChI=1S/C22H28N4O4S/c1-5-6-7-14-31(28,29)24-21(27)11-9-19-16(2)23-25(3)22(19)26-13-12-17-15-18(30-4)8-10-20(17)26/h8-13,15H,5-7,14H2,1-4H3,(H,24,27)/b11-9+
InChIKeyASGGAFJSKVYCIZ-PKNBQFBNSA-N
XLogP3.33
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-[1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,2-thiazolidine 1,1-dioxide
CID 11476167
4-[5-[5-(1-Ethylindazol-5-yl)oxypentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 145968233
5-Methoxy-2-(1H-pyrazol-1-yl)-1H-indole
CID 66573122
N-(1,5-dimethyl-1H-pyrazol-3-yl)-1-isopropyl-5-methoxy-1H-indole-3-carboxamide
CID 71705985
(2Z)-2-[1-(4-chlorophenyl)-3-(1-ethyl-5-methoxyindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171345057
(2Z)-2-[1-(3-chlorophenyl)-3-(1-ethyl-5-methoxyindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171346384
(2Z)-2-[3-(1-ethyl-5-methoxyindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171347263
(2Z)-2-[1-(2-ethylphenyl)-3-(5-methoxy-1H-indol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171353889
(2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171354033
(2Z)-2-[1-(2-ethylphenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171358736
(E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859273
3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859274

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 66859840) is (E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(OC)ccc21.
What is the InChIKey of (E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is ASGGAFJSKVYCIZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-5-6-7-14-31(28,29)24-21(27)11-9-19-16(2)23-25(3)22(19)26-13-12-17-15-18(30-4)8-10-20(17)26/h8-13,15H,5-7,14H2,1-4H3,(H,24,27)/b11-9+.
What are the key properties of (E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 444.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66859840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).