1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride

C16H28ClN3O3 — CID 119281890

IUPAC1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
SMILESCOCC(=O)N1CCN(C(=O)C2CC3CCCCC3N2)CC1.Cl
InChIInChI=1S/C16H27N3O3.ClH/c1-22-11-15(20)18-6-8-19(9-7-18)16(21)14-10-12-4-2-3-5-13(12)17-14;/h12-14,17H,2-11H2,1H3;1H
InChIKeyGIEKXESGKHWTRH-UHFFFAOYSA-N
MW345.87 g/mol
LogP0.65
Rot. Bonds3

About 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride

1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride (PubChem CID 119281890) has the molecular formula C16H28ClN3O3 and a molecular weight of 345.87 g/mol. Its IUPAC name is 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
PubChem CID119281890
Molecular FormulaC16H28ClN3O3
Molecular Weight345.87 g/mol
Exact Mass345.18
IUPAC Name1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
SMILESCOCC(=O)N1CCN(C(=O)C2CC3CCCCC3N2)CC1.Cl
InChIInChI=1S/C16H27N3O3.ClH/c1-22-11-15(20)18-6-8-19(9-7-18)16(21)14-10-12-4-2-3-5-13(12)17-14;/h12-14,17H,2-11H2,1H3;1H
InChIKeyGIEKXESGKHWTRH-UHFFFAOYSA-N
XLogP0.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119838539
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 119285150
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43209381
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119312935
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119306890
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119891679
[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99849497
[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99849500
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82015371
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-ethoxyethyl)piperazin-1-yl]methanone
CID 119843321
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
CID 119867026

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride?
The IUPAC name of 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride (CID 119281890) is 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride.
What is the SMILES notation for 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride?
The canonical SMILES for 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride is COCC(=O)N1CCN(C(=O)C2CC3CCCCC3N2)CC1.Cl.
What is the InChIKey of 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride?
The InChIKey is GIEKXESGKHWTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3.ClH/c1-22-11-15(20)18-6-8-19(9-7-18)16(21)14-10-12-4-2-3-5-13(12)17-14;/h12-14,17H,2-11H2,1H3;1H.
What are the key properties of 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride?
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride has a molecular weight of 345.87 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride is sourced from PubChem (CID 119281890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).