(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

C22H30N4O4S — CID 66859224

IUPAC(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1N1CCc2ccc(OC)cc21
InChIInChI=1S/C22H30N4O4S/c1-5-6-7-14-31(28,29)24-21(27)11-10-19-16(2)23-25(3)22(19)26-13-12-17-8-9-18(30-4)15-20(17)26/h8-11,15H,5-7,12-14H2,1-4H3,(H,24,27)/b11-10+
InChIKeyMPPDGXYGKJEWCL-ZHACJKMWSA-N
MW446.57 g/mol
LogP3.08
Rot. Bonds9

About (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 66859224) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID66859224
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1N1CCc2ccc(OC)cc21
InChIInChI=1S/C22H30N4O4S/c1-5-6-7-14-31(28,29)24-21(27)11-10-19-16(2)23-25(3)22(19)26-13-12-17-8-9-18(30-4)15-20(17)26/h8-11,15H,5-7,12-14H2,1-4H3,(H,24,27)/b11-10+
InChIKeyMPPDGXYGKJEWCL-ZHACJKMWSA-N
XLogP3.08
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.08
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

(2E)-N-[1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-phenylprop-2-enamide
CID 17015997
(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
CID 66858650
N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
CID 66858653
Butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid
CID 66858905
2-[5-(6-Methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonamide
CID 66858957
3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859225
(E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-(6-propan-2-yloxyindol-1-yl)pyrazol-4-yl]prop-2-enamide
CID 66859247
N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-(6-propan-2-yloxyindol-1-yl)pyrazol-4-yl]prop-2-enamide
CID 66859250
(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66859668
N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66859669
ethyl (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
CID 66859738
(2E)-2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66859739

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 66859224) is (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1N1CCc2ccc(OC)cc21.
What is the InChIKey of (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is MPPDGXYGKJEWCL-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-5-6-7-14-31(28,29)24-21(27)11-10-19-16(2)23-25(3)22(19)26-13-12-17-8-9-18(30-4)15-20(17)26/h8-11,15H,5-7,12-14H2,1-4H3,(H,24,27)/b11-10+.
What are the key properties of (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 446.57 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66859224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).