1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide

C21H22N4O3S — CID 86973582

IUPAC1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C21H22N4O3S/c1-14-19(15(2)25(23-14)17-6-4-3-5-7-17)13-21(26)24-11-10-16-8-9-18(12-20(16)24)29(22,27)28/h3-9,12H,10-11,13H2,1-2H3,(H2,22,27,28)
InChIKeyDCTVJMVKGXGTLE-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.27
Rot. Bonds4

About 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide

1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide (PubChem CID 86973582) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide
PubChem CID86973582
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C21H22N4O3S/c1-14-19(15(2)25(23-14)17-6-4-3-5-7-17)13-21(26)24-11-10-16-8-9-18(12-20(16)24)29(22,27)28/h3-9,12H,10-11,13H2,1-2H3,(H2,22,27,28)
InChIKeyDCTVJMVKGXGTLE-UHFFFAOYSA-N
XLogP2.27
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 55438375
1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide
CID 86973621
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide
CID 86973655
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 32648600
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55632726
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-3-methylsulfonylbenzenesulfonamide
CID 56578933
N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 34349914
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide (CID 86973582) is 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCc2ccc(S(N)(=O)=O)cc21.
What is the InChIKey of 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide?
The InChIKey is DCTVJMVKGXGTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-19(15(2)25(23-14)17-6-4-3-5-7-17)13-21(26)24-11-10-16-8-9-18(12-20(16)24)29(22,27)28/h3-9,12H,10-11,13H2,1-2H3,(H2,22,27,28).
What are the key properties of 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide?
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide has a molecular weight of 410.50 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 86973582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).