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

C17H33Cl2N3O — CID 119843254

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)C2CC3CCCCC3N2)C1.Cl.Cl
InChIInChI=1S/C17H31N3O.2ClH/c1-3-19(4-2)14-9-10-20(12-14)17(21)16-11-13-7-5-6-8-15(13)18-16;;/h13-16,18H,3-12H2,1-2H3;2*1H
InChIKeyOURYDHMDJFBHEC-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.69
Rot. Bonds4

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

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119843254) has the molecular formula C17H33Cl2N3O and a molecular weight of 366.38 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119843254
Molecular FormulaC17H33Cl2N3O
Molecular Weight366.38 g/mol
Exact Mass365.20
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)C2CC3CCCCC3N2)C1.Cl.Cl
InChIInChI=1S/C17H31N3O.2ClH/c1-3-19(4-2)14-9-10-20(12-14)17(21)16-11-13-7-5-6-8-15(13)18-16;;/h13-16,18H,3-12H2,1-2H3;2*1H
InChIKeyOURYDHMDJFBHEC-UHFFFAOYSA-N
XLogP2.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119345006
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpiperidin-1-yl)methanone
CID 43584539
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone
CID 119896610
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678313
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 119896764
[(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-(4,4-diethylpiperidin-1-yl)methanone
CID 63163516
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone;hydrochloride
CID 119322362
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-methoxyethanone;hydrochloride
CID 119281890

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119843254) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride is CCN(CC)C1CCN(C(=O)C2CC3CCCCC3N2)C1.Cl.Cl.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is OURYDHMDJFBHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O.2ClH/c1-3-19(4-2)14-9-10-20(12-14)17(21)16-11-13-7-5-6-8-15(13)18-16;;/h13-16,18H,3-12H2,1-2H3;2*1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 366.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119843254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).