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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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).