1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

C21H30BrN3O3S — CID 3324791

IUPAC1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)c21
InChIInChI=1S/C21H30BrN3O3S/c1-2-20(26)25-13-6-16-14-17(22)15-19(21(16)25)29(27,28)24-11-7-18(8-12-24)23-9-4-3-5-10-23/h14-15,18H,2-13H2,1H3
InChIKeyDJIMAGFNLVZVTJ-UHFFFAOYSA-N
MW484.46 g/mol
LogP3.39
Rot. Bonds4

About 1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 3324791) has the molecular formula C21H30BrN3O3S and a molecular weight of 484.46 g/mol. Its IUPAC name is 1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID3324791
Molecular FormulaC21H30BrN3O3S
Molecular Weight484.46 g/mol
Exact Mass483.12
IUPAC Name1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)c21
InChIInChI=1S/C21H30BrN3O3S/c1-2-20(26)25-13-6-16-14-17(22)15-19(21(16)25)29(27,28)24-11-7-18(8-12-24)23-9-4-3-5-10-23/h14-15,18H,2-13H2,1H3
InChIKeyDJIMAGFNLVZVTJ-UHFFFAOYSA-N
XLogP3.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 4225977
1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one
CID 22422219
1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 4276095
5-bromo-N-cyclohexyl-1-propanoyl-2,3-dihydroindole-7-sulfonamide
CID 2052773
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 4274945
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 4280731
1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 98193889
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 98193982
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 15989448
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 94850569
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 98193996
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 98193957

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (CID 3324791) is 1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)c21.
What is the InChIKey of 1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is DJIMAGFNLVZVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O3S/c1-2-20(26)25-13-6-16-14-17(22)15-19(21(16)25)29(27,28)24-11-7-18(8-12-24)23-9-4-3-5-10-23/h14-15,18H,2-13H2,1H3.
What are the key properties of 1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 484.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 3324791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).