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

C18H25BrN2O3S — CID 4276095

IUPAC1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CC(C)CC(C)C3)c21
InChIInChI=1S/C18H25BrN2O3S/c1-4-17(22)21-6-5-14-8-15(19)9-16(18(14)21)25(23,24)20-10-12(2)7-13(3)11-20/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyQDLATPZHHMOKJQ-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.41
Rot. Bonds3

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

1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 4276095) has the molecular formula C18H25BrN2O3S and a molecular weight of 429.38 g/mol. Its IUPAC name is 1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID4276095
Molecular FormulaC18H25BrN2O3S
Molecular Weight429.38 g/mol
Exact Mass428.08
IUPAC Name1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CC(C)CC(C)C3)c21
InChIInChI=1S/C18H25BrN2O3S/c1-4-17(22)21-6-5-14-8-15(19)9-16(18(14)21)25(23,24)20-10-12(2)7-13(3)11-20/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyQDLATPZHHMOKJQ-UHFFFAOYSA-N
XLogP3.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 3324791
1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one
CID 22422219
(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-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 4225977
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
5-bromo-1-propanoyl-N,N-dipropyl-2,3-dihydroindole-7-sulfonamide
CID 3237215
5-bromo-N-cyclohexyl-1-propanoyl-2,3-dihydroindole-7-sulfonamide
CID 2052773
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide
CID 129419698
1-(5,7-dibromo-2,3-dihydroindol-1-yl)propan-1-one
CID 82490326
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 94850569
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 98193957
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 98193996

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (CID 4276095) is 1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CC(C)CC(C)C3)c21.
What is the InChIKey of 1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is QDLATPZHHMOKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3S/c1-4-17(22)21-6-5-14-8-15(19)9-16(18(14)21)25(23,24)20-10-12(2)7-13(3)11-20/h8-9,12-13H,4-7,10-11H2,1-3H3.
What are the key properties of 1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 429.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 4276095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).