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

C22H32ClN3O3 — CID 119306890

IUPAC1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)C3CC4CCCCC4N3)CC2)c1.Cl
InChIInChI=1S/C22H31N3O3.ClH/c1-28-18-7-4-5-16(13-18)14-21(26)24-9-11-25(12-10-24)22(27)20-15-17-6-2-3-8-19(17)23-20;/h4-5,7,13,17,19-20,23H,2-3,6,8-12,14-15H2,1H3;1H
InChIKeyDLXGIUCSDWGPJE-UHFFFAOYSA-N
MW421.97 g/mol
LogP2.25
Rot. Bonds4

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

1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride (PubChem CID 119306890) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 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-(3-methoxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
PubChem CID119306890
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)C3CC4CCCCC4N3)CC2)c1.Cl
InChIInChI=1S/C22H31N3O3.ClH/c1-28-18-7-4-5-16(13-18)14-21(26)24-9-11-25(12-10-24)22(27)20-15-17-6-2-3-8-19(17)23-20;/h4-5,7,13,17,19-20,23H,2-3,6,8-12,14-15H2,1H3;1H
InChIKeyDLXGIUCSDWGPJE-UHFFFAOYSA-N
XLogP2.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride with MolForge

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Related Compounds

N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119899026
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 119281890
2-(3-methoxyphenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 119999768
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
CID 119281947
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
N-cyclopentyl-4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carboxamide
CID 110811015
2-amino-3-methoxy-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 120987692
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234

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-(3-methoxyphenyl)ethanone;hydrochloride?
The IUPAC name of 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) is 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;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-(3-methoxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride is COc1cccc(CC(=O)N2CCN(C(=O)C3CC4CCCCC4N3)CC2)c1.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-(3-methoxyphenyl)ethanone;hydrochloride?
The InChIKey is DLXGIUCSDWGPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.ClH/c1-28-18-7-4-5-16(13-18)14-21(26)24-9-11-25(12-10-24)22(27)20-15-17-6-2-3-8-19(17)23-20;/h4-5,7,13,17,19-20,23H,2-3,6,8-12,14-15H2,1H3;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-(3-methoxyphenyl)ethanone;hydrochloride?
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride has a molecular weight of 421.97 g/mol, XLogP of 2.25, 4 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-(3-methoxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 119306890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).