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

C23H27BrN2O3S — CID 22422219

IUPAC1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c21
InChIInChI=1S/C23H27BrN2O3S/c1-2-22(27)26-13-10-19-15-20(24)16-21(23(19)26)30(28,29)25-11-8-18(9-12-25)14-17-6-4-3-5-7-17/h3-7,15-16,18H,2,8-14H2,1H3
InChIKeyRMWTVIKSMQQGLE-UHFFFAOYSA-N
MW491.45 g/mol
LogP4.39
Rot. Bonds5

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

1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 22422219) has the molecular formula C23H27BrN2O3S and a molecular weight of 491.45 g/mol. Its IUPAC name is 1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID22422219
Molecular FormulaC23H27BrN2O3S
Molecular Weight491.45 g/mol
Exact Mass490.09
IUPAC Name1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c21
InChIInChI=1S/C23H27BrN2O3S/c1-2-22(27)26-13-10-19-15-20(24)16-21(23(19)26)30(28,29)25-11-8-18(9-12-25)14-17-6-4-3-5-7-17/h3-7,15-16,18H,2,8-14H2,1H3
InChIKeyRMWTVIKSMQQGLE-UHFFFAOYSA-N
XLogP4.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.39
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
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 100633839
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 100633858
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 4225977
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 4280731
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 4274945
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 98193957
(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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide
CID 98194045
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
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 15989448
1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 20895694

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one (CID 22422219) is 1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c21.
What is the InChIKey of 1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is RMWTVIKSMQQGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3S/c1-2-22(27)26-13-10-19-15-20(24)16-21(23(19)26)30(28,29)25-11-8-18(9-12-25)14-17-6-4-3-5-7-17/h3-7,15-16,18H,2,8-14H2,1H3.
What are the key properties of 1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one?
1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 491.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 22422219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).