1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone

C22H26BrN3O3S — CID 46505144

IUPAC1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c(Br)cc2CC1C
InChIInChI=1S/C22H26BrN3O3S/c1-16-12-19-13-20(23)22(14-21(19)26(16)17(2)27)30(28,29)25-10-8-24(9-11-25)15-18-6-4-3-5-7-18/h3-7,13-14,16H,8-12,15H2,1-2H3
InChIKeyCCVCFLHPDBJBQD-UHFFFAOYSA-N
MW492.44 g/mol
LogP3.25
Rot. Bonds4

About 1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 46505144) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is 1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID46505144
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC Name1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c(Br)cc2CC1C
InChIInChI=1S/C22H26BrN3O3S/c1-16-12-19-13-20(23)22(14-21(19)26(16)17(2)27)30(28,29)25-10-8-24(9-11-25)15-18-6-4-3-5-7-18/h3-7,13-14,16H,8-12,15H2,1-2H3
InChIKeyCCVCFLHPDBJBQD-UHFFFAOYSA-N
XLogP3.25
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone with MolForge

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Related Compounds

1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine
CID 27658453
1-acetyl-5-bromo-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 46505104
1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 3819879
1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 52517011
1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 15992585
(2R)-1-acetyl-N-benzyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 41098800
2-[4-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55508351
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650
1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 94850856
5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline
CID 134081763
2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone
CID 70905564
1-acetyl-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 55508757

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 46505144) is 1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c(Br)cc2CC1C.
What is the InChIKey of 1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is CCVCFLHPDBJBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-16-12-19-13-20(23)22(14-21(19)26(16)17(2)27)30(28,29)25-10-8-24(9-11-25)15-18-6-4-3-5-7-18/h3-7,13-14,16H,8-12,15H2,1-2H3.
What are the key properties of 1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone?
1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 492.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 46505144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).