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

C16H28N2O — CID 83227103

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
SMILESCCC1CCC(C)N1C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H28N2O/c1-3-13-9-8-11(2)18(13)16(19)15-10-12-6-4-5-7-14(12)17-15/h11-15,17H,3-10H2,1-2H3
InChIKeySQLCBUHOGVWVAG-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.70
Rot. Bonds2

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

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone (PubChem CID 83227103) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
PubChem CID83227103
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
SMILESCCC1CCC(C)N1C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H28N2O/c1-3-13-9-8-11(2)18(13)16(19)15-10-12-6-4-5-7-14(12)17-15/h11-15,17H,3-10H2,1-2H3
InChIKeySQLCBUHOGVWVAG-UHFFFAOYSA-N
XLogP2.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.70
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-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 43579205
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-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634534
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(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone
CID 63163516
azetidin-3-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83227277
N,N-dipropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262416
(2-aminocycloheptyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83227366
[(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
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-methylbutan-1-one
CID 116549171

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone (CID 83227103) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone is CCC1CCC(C)N1C(=O)C1CC2CCCCC2N1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The InChIKey is SQLCBUHOGVWVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-3-13-9-8-11(2)18(13)16(19)15-10-12-6-4-5-7-14(12)17-15/h11-15,17H,3-10H2,1-2H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone has a molecular weight of 264.41 g/mol, XLogP of 2.70, 2 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-(2-ethyl-5-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 83227103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).