2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

C24H27BrN2OS — CID 41049021

IUPAC2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C24H27BrN2OS/c1-2-20-7-5-6-14-27(20)24(28)17-29-23-16-26(22-9-4-3-8-21(22)23)15-18-10-12-19(25)13-11-18/h3-4,8-13,16,20H,2,5-7,14-15,17H2,1H3/t20-/m0/s1
InChIKeyAYGCVKYBPZZRDP-FQEVSTJZSA-N
MW471.46 g/mol
LogP6.34
Rot. Bonds6

About 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 41049021) has the molecular formula C24H27BrN2OS and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
PubChem CID41049021
Molecular FormulaC24H27BrN2OS
Molecular Weight471.46 g/mol
Exact Mass470.10
IUPAC Name2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C24H27BrN2OS/c1-2-20-7-5-6-14-27(20)24(28)17-29-23-16-26(22-9-4-3-8-21(22)23)15-18-10-12-19(25)13-11-18/h3-4,8-13,16,20H,2,5-7,14-15,17H2,1H3/t20-/m0/s1
InChIKeyAYGCVKYBPZZRDP-FQEVSTJZSA-N
XLogP6.34
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylethanone
CID 4176600
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4199281
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-piperidin-1-ylethanone
CID 4548690
ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 23827061
2-(3-benzylsulfonylindol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 43958345
N-[2-[(2S)-1-[2-(1-methylindol-3-yl)sulfanylacetyl]piperidin-2-yl]ethyl]acetamide
CID 97125151
1-[(2R)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403913
1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403911
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3-chlorophenyl)acetamide
CID 4581043
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 18266570
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole
CID 43949210

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (CID 41049021) is 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is CC[C@H]1CCCCN1C(=O)CSc1cn(Cc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is AYGCVKYBPZZRDP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27BrN2OS/c1-2-20-7-5-6-14-27(20)24(28)17-29-23-16-26(22-9-4-3-8-21(22)23)15-18-10-12-19(25)13-11-18/h3-4,8-13,16,20H,2,5-7,14-15,17H2,1H3/t20-/m0/s1.
What are the key properties of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 471.46 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 41049021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).