1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one

C22H30N4O3S — CID 50794589

IUPAC1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C22H30N4O3S/c1-16-8-12-24(13-9-16)30(28,29)22-17(2)23-26(18(22)3)15-11-21(27)25-14-10-19-6-4-5-7-20(19)25/h4-7,16H,8-15H2,1-3H3
InChIKeyBDRZONSWAMJGOK-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.90
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one

1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one (PubChem CID 50794589) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one
PubChem CID50794589
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C22H30N4O3S/c1-16-8-12-24(13-9-16)30(28,29)22-17(2)23-26(18(22)3)15-11-21(27)25-14-10-19-6-4-5-7-20(19)25/h4-7,16H,8-15H2,1-3H3
InChIKeyBDRZONSWAMJGOK-UHFFFAOYSA-N
XLogP2.90
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 92710873
N-(3-acetylphenyl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propanamide
CID 46345123
(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 98345147
N-cycloheptyl-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propanamide
CID 50794548
3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 50794531
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 71997545
(3R)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 98345100
N-(2,4-difluorophenyl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propanamide
CID 46345113
N-(5-chloro-2-methylphenyl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propanamide
CID 46345111
3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-(4-ethoxyphenyl)propanamide
CID 46345116
1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 46365353
(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 98345134

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one (CID 50794589) is 1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one is Cc1nn(CCC(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one?
The InChIKey is BDRZONSWAMJGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-16-8-12-24(13-9-16)30(28,29)22-17(2)23-26(18(22)3)15-11-21(27)25-14-10-19-6-4-5-7-20(19)25/h4-7,16H,8-15H2,1-3H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one?
1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one has a molecular weight of 430.57 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one is sourced from PubChem (CID 50794589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).