[5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone

C22H30BrN3O3S — CID 46504972

IUPAC[5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc21
InChIInChI=1S/C22H30BrN3O3S/c23-19-14-17-8-9-26(22(27)16-6-7-16)20(17)15-21(19)30(28,29)25-12-10-24(11-13-25)18-4-2-1-3-5-18/h14-16,18H,1-13H2
InChIKeyYJFUOIASUXLUEZ-UHFFFAOYSA-N
MW496.47 g/mol
LogP3.39
Rot. Bonds4

About [5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone

[5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone (PubChem CID 46504972) has the molecular formula C22H30BrN3O3S and a molecular weight of 496.47 g/mol. Its IUPAC name is [5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
PubChem CID46504972
Molecular FormulaC22H30BrN3O3S
Molecular Weight496.47 g/mol
Exact Mass495.12
IUPAC Name[5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc21
InChIInChI=1S/C22H30BrN3O3S/c23-19-14-17-8-9-26(22(27)16-6-7-16)20(17)15-21(19)30(28,29)25-12-10-24(11-13-25)18-4-2-1-3-5-18/h14-16,18H,1-13H2
InChIKeyYJFUOIASUXLUEZ-UHFFFAOYSA-N
XLogP3.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-(5-methyl-6-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 50846731
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide
CID 46248517
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-cyclohexylpiperidine-3-carboxamide
CID 46247272
5-bromo-1-(cyclopropanecarbonyl)-N-(4-fluorophenyl)-2,3-dihydroindole-6-sulfonamide
CID 46505043
5-bromo-N-(2-chloro-4-fluorophenyl)-1-(cyclopropanecarbonyl)-2,3-dihydroindole-6-sulfonamide
CID 46505031
1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 3324791
1-(cyclooctanecarbonyl)-2,3-dihydroindole-6-sulfonamide
CID 75422244
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide
CID 46248511
5-bromo-1-(cyclopropanecarbonyl)-N-[2-(4-methylphenyl)ethyl]-2,3-dihydroindole-6-sulfonamide
CID 46374628
[(2R)-5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 93178240
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 98366085
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 46247217

Frequently Asked Questions

What is the IUPAC name of [5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The IUPAC name of [5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone (CID 46504972) is [5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The canonical SMILES for [5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc21.
What is the InChIKey of [5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The InChIKey is YJFUOIASUXLUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O3S/c23-19-14-17-8-9-26(22(27)16-6-7-16)20(17)15-21(19)30(28,29)25-12-10-24(11-13-25)18-4-2-1-3-5-18/h14-16,18H,1-13H2.
What are the key properties of [5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
[5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone has a molecular weight of 496.47 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 [5-bromo-6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 46504972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).