1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide

C20H28N4O3S — CID 86973621

IUPAC1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C20H28N4O3S/c1-13(2)12-24-15(4)18(14(3)22-24)7-8-20(25)23-10-9-16-5-6-17(11-19(16)23)28(21,26)27/h5-6,11,13H,7-10,12H2,1-4H3,(H2,21,26,27)
InChIKeyZXUWRTXEDCOLNN-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.33
Rot. Bonds6

About 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide

1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide (PubChem CID 86973621) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound Name1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide
PubChem CID86973621
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C20H28N4O3S/c1-13(2)12-24-15(4)18(14(3)22-24)7-8-20(25)23-10-9-16-5-6-17(11-19(16)23)28(21,26)27/h5-6,11,13H,7-10,12H2,1-4H3,(H2,21,26,27)
InChIKeyZXUWRTXEDCOLNN-UHFFFAOYSA-N
XLogP2.33
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55438354
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide
CID 86973582
1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 75399073
1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 86936560
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 24655557
1-hexanoyl-2,3-dihydroindole-5-sulfonamide
CID 60723591
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27563014
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 37322712
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
CID 119633381
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55427240
1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3-dihydroindole-6-sulfonamide
CID 166210001

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide (CID 86973621) is 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCc2ccc(S(N)(=O)=O)cc21.
What is the InChIKey of 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide?
The InChIKey is ZXUWRTXEDCOLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13(2)12-24-15(4)18(14(3)22-24)7-8-20(25)23-10-9-16-5-6-17(11-19(16)23)28(21,26)27/h5-6,11,13H,7-10,12H2,1-4H3,(H2,21,26,27).
What are the key properties of 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide?
1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide has a molecular weight of 404.54 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 86973621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).