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

C18H35Cl2N3O2 — CID 119891679

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCC(C)OCCN1CCN(C(=O)C2CC3CCCCC3N2)CC1.Cl.Cl
InChIInChI=1S/C18H33N3O2.2ClH/c1-14(2)23-12-11-20-7-9-21(10-8-20)18(22)17-13-15-5-3-4-6-16(15)19-17;;/h14-17,19H,3-13H2,1-2H3;2*1H
InChIKeyWRIGYMGHPQCGOE-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.32
Rot. Bonds5

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

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119891679) has the molecular formula C18H35Cl2N3O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119891679
Molecular FormulaC18H35Cl2N3O2
Molecular Weight396.40 g/mol
Exact Mass395.21
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCC(C)OCCN1CCN(C(=O)C2CC3CCCCC3N2)CC1.Cl.Cl
InChIInChI=1S/C18H33N3O2.2ClH/c1-14(2)23-12-11-20-7-9-21(10-8-20)18(22)17-13-15-5-3-4-6-16(15)19-17;;/h14-17,19H,3-13H2,1-2H3;2*1H
InChIKeyWRIGYMGHPQCGOE-UHFFFAOYSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride with MolForge

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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-[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
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 119281890
[(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-methyl-1,4-diazepan-1-yl)methanone
CID 43209381
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-(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
[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 125146013

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of 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) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)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-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride is CC(C)OCCN1CCN(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-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is WRIGYMGHPQCGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2.2ClH/c1-14(2)23-12-11-20-7-9-21(10-8-20)18(22)17-13-15-5-3-4-6-16(15)19-17;;/h14-17,19H,3-13H2,1-2H3;2*1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 396.40 g/mol, XLogP of 2.32, 5 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-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119891679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).