2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride

C16H31Cl2N3O2 — CID 119838539

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOCCN1CCN(C(=O)C2CC3CCCCC3N2)CC1.Cl.Cl
InChIInChI=1S/C16H29N3O2.2ClH/c1-21-11-10-18-6-8-19(9-7-18)16(20)15-12-13-4-2-3-5-14(13)17-15;;/h13-15,17H,2-12H2,1H3;2*1H
InChIKeyWGBXUVGULSGCPA-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.54
Rot. Bonds4

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119838539) has the molecular formula C16H31Cl2N3O2 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119838539
Molecular FormulaC16H31Cl2N3O2
Molecular Weight368.35 g/mol
Exact Mass367.18
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOCCN1CCN(C(=O)C2CC3CCCCC3N2)CC1.Cl.Cl
InChIInChI=1S/C16H29N3O2.2ClH/c1-21-11-10-18-6-8-19(9-7-18)16(20)15-12-13-4-2-3-5-14(13)17-15;;/h13-15,17H,2-12H2,1H3;2*1H
InChIKeyWGBXUVGULSGCPA-UHFFFAOYSA-N
XLogP1.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 119891679
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-ethoxyethyl)piperazin-1-yl]methanone
CID 119843321
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 119281890
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
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2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
CID 119867026
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
[4-(2-methoxyethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838507
[4-(2-methoxyethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;dihydrochloride
CID 119838561
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119312935
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82015371
[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 57020133
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone
CID 63163516

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride (CID 119838539) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride is COCCN1CCN(C(=O)C2CC3CCCCC3N2)CC1.Cl.Cl.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is WGBXUVGULSGCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2.2ClH/c1-21-11-10-18-6-8-19(9-7-18)16(20)15-12-13-4-2-3-5-14(13)17-15;;/h13-15,17H,2-12H2,1H3;2*1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 368.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119838539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).