2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone

C18H32N2O — CID 63163516

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)C2CC3CCCCC3N2)CC1
InChIInChI=1S/C18H32N2O/c1-3-18(4-2)9-11-20(12-10-18)17(21)16-13-14-7-5-6-8-15(14)19-16/h14-16,19H,3-13H2,1-2H3
InChIKeyZUUCFCYRIRQNEZ-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.34
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone (PubChem CID 63163516) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone
PubChem CID63163516
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)C2CC3CCCCC3N2)CC1
InChIInChI=1S/C18H32N2O/c1-3-18(4-2)9-11-20(12-10-18)17(21)16-13-14-7-5-6-8-15(14)19-16/h14-16,19H,3-13H2,1-2H3
InChIKeyZUUCFCYRIRQNEZ-UHFFFAOYSA-N
XLogP3.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103703
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-methyl-1,4-diazepan-1-yl)methanone
CID 43209381
[(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-(3-ethylpiperidin-1-yl)methanone
CID 43584539
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119345006
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-(2-ethoxyethyl)piperazin-1-yl]methanone
CID 119843321
N-[(1-ethylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103797849
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-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392362

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone (CID 63163516) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone is CCC1(CC)CCN(C(=O)C2CC3CCCCC3N2)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone?
The InChIKey is ZUUCFCYRIRQNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-3-18(4-2)9-11-20(12-10-18)17(21)16-13-14-7-5-6-8-15(14)19-16/h14-16,19H,3-13H2,1-2H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone has a molecular weight of 292.47 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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-(4,4-diethylpiperidin-1-yl)methanone is sourced from PubChem (CID 63163516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).