2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide

C21H30BrN3O2S — CID 118287985

IUPAC2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide
SMILESCCc1c(SC)n(C)c2c(N3CCC(CCNC(=O)CBr)CC3)c(O)ccc12
InChIInChI=1S/C21H30BrN3O2S/c1-4-15-16-5-6-17(26)20(19(16)24(2)21(15)28-3)25-11-8-14(9-12-25)7-10-23-18(27)13-22/h5-6,14,26H,4,7-13H2,1-3H3,(H,23,27)
InChIKeyQHNYJXQCAHYLAD-UHFFFAOYSA-N
MW468.46 g/mol
LogP4.29
Rot. Bonds7

About 2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide

2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide (PubChem CID 118287985) has the molecular formula C21H30BrN3O2S and a molecular weight of 468.46 g/mol. Its IUPAC name is 2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide
PubChem CID118287985
Molecular FormulaC21H30BrN3O2S
Molecular Weight468.46 g/mol
Exact Mass467.12
IUPAC Name2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide
SMILESCCc1c(SC)n(C)c2c(N3CCC(CCNC(=O)CBr)CC3)c(O)ccc12
InChIInChI=1S/C21H30BrN3O2S/c1-4-15-16-5-6-17(26)20(19(16)24(2)21(15)28-3)25-11-8-14(9-12-25)7-10-23-18(27)13-22/h5-6,14,26H,4,7-13H2,1-3H3,(H,23,27)
InChIKeyQHNYJXQCAHYLAD-UHFFFAOYSA-N
XLogP4.29
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide
CID 118287781
1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione
CID 118287785
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide
CID 118287871
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenylacetamide
CID 50875243
2-(2-bromo-4-ethylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 99972159
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenoxyacetamide
CID 50875305
tert-butyl N-[2-[1-(4-bromophenyl)piperidin-4-yl]ethyl]carbamate
CID 86661351
N-[2-(1-ethylpiperidin-4-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 119885076
2-(3,4-dimethylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 99702462
4-fluoro-2-hydroxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 103829910
N-[2-(1-ethylpiperidin-4-yl)ethyl]-2-(methylamino)acetamide
CID 120704735
ethane;N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 145305078

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide (CID 118287985) is 2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide is CCc1c(SC)n(C)c2c(N3CCC(CCNC(=O)CBr)CC3)c(O)ccc12.
What is the InChIKey of 2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide?
The InChIKey is QHNYJXQCAHYLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O2S/c1-4-15-16-5-6-17(26)20(19(16)24(2)21(15)28-3)25-11-8-14(9-12-25)7-10-23-18(27)13-22/h5-6,14,26H,4,7-13H2,1-3H3,(H,23,27).
What are the key properties of 2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide?
2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide has a molecular weight of 468.46 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[1-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 118287985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).