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

C22H30N4O4S — CID 66859225

IUPAC3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(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)
InChIKeyMPPDGXYGKJEWCL-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.08
Rot. Bonds9

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

3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 66859225) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID66859225
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(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)
InChIKeyMPPDGXYGKJEWCL-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 66859225) is 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for 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=Cc1c(C)nn(C)c1N1CCc2ccc(OC)cc21.
What is the InChIKey of 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is MPPDGXYGKJEWCL-UHFFFAOYSA-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).
What are the key properties of 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
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 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66859225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).