1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

C21H23BrClN3O3S — CID 46504811

IUPAC1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc21
InChIInChI=1S/C21H23BrClN3O3S/c1-2-21(27)26-7-6-15-12-18(22)20(14-19(15)26)30(28,29)25-10-8-24(9-11-25)17-5-3-4-16(23)13-17/h3-5,12-14H,2,6-11H2,1H3
InChIKeyXEDCDGBJTDQIIC-UHFFFAOYSA-N
MW512.86 g/mol
LogP3.91
Rot. Bonds4

About 1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 46504811) has the molecular formula C21H23BrClN3O3S and a molecular weight of 512.86 g/mol. Its IUPAC name is 1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID46504811
Molecular FormulaC21H23BrClN3O3S
Molecular Weight512.86 g/mol
Exact Mass511.03
IUPAC Name1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc21
InChIInChI=1S/C21H23BrClN3O3S/c1-2-21(27)26-7-6-15-12-18(22)20(14-19(15)26)30(28,29)25-10-8-24(9-11-25)17-5-3-4-16(23)13-17/h3-5,12-14H,2,6-11H2,1H3
InChIKeyXEDCDGBJTDQIIC-UHFFFAOYSA-N
XLogP3.91
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.86
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate
CID 58078399
4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44599035
N-benzhydryl-5-bromo-1-propanoyl-2,3-dihydroindole-6-sulfonamide
CID 46504909
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
CID 46247317
1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 46504137
5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 67343821
(4-chlorophenyl)-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 44624666
N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide
CID 46504855
N-(4-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-methyl-2,3-dihydroindole-1-carboxamide
CID 143931035
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 98366065
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-cyclohexylpiperidine-3-carboxamide
CID 46247272

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (CID 46504811) is 1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc21.
What is the InChIKey of 1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is XEDCDGBJTDQIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O3S/c1-2-21(27)26-7-6-15-12-18(22)20(14-19(15)26)30(28,29)25-10-8-24(9-11-25)17-5-3-4-16(23)13-17/h3-5,12-14H,2,6-11H2,1H3.
What are the key properties of 1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 512.86 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 46504811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).