1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole

C12H21N — CID 88719545

IUPAC1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole
SMILESCCC1CC2CCC=CC2N1CC
InChIInChI=1S/C12H21N/c1-3-11-9-10-7-5-6-8-12(10)13(11)4-2/h6,8,10-12H,3-5,7,9H2,1-2H3
InChIKeyUZBRGNOUTUNNBU-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.83
Rot. Bonds2

About 1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole

1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole (PubChem CID 88719545) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole.

Molecular Properties

Compound Name1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole
PubChem CID88719545
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole
SMILESCCC1CC2CCC=CC2N1CC
InChIInChI=1S/C12H21N/c1-3-11-9-10-7-5-6-8-12(10)13(11)4-2/h6,8,10-12H,3-5,7,9H2,1-2H3
InChIKeyUZBRGNOUTUNNBU-UHFFFAOYSA-N
XLogP2.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole
CID 89333137
ethane;(3R)-3-ethylcyclopentene
CID 145484001
2-methyl-1-[(2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-1-yl)methyl]-2,3,3a,4,5,7a-hexahydro-1H-indene
CID 162270139
2,4a,4b,7,8,8a,9,9a-octahydro-1H-fluorene
CID 91529219
4-ethyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine
CID 170221751
(1S,8S)-bicyclo[6.1.0]non-4-ene
CID 95564639
2-ethyl-3-methyl-2-azabicyclo[2.2.1]heptane
CID 90937023
(3R)-3-[(2R)-butan-2-yl]cyclopentene
CID 143832917
butane;3-methylcyclopentene
CID 143221247
1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine
CID 87858451
(1S,6R,8S)-8-cyclopropylbicyclo[4.2.0]oct-2-ene
CID 102232466
(4Z)-bicyclo[6.1.0]non-4-en-3-ol
CID 89182482

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole?
The IUPAC name of 1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole (CID 88719545) is 1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole.
What is the SMILES notation for 1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole?
The canonical SMILES for 1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole is CCC1CC2CCC=CC2N1CC.
What is the InChIKey of 1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole?
The InChIKey is UZBRGNOUTUNNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-11-9-10-7-5-6-8-12(10)13(11)4-2/h6,8,10-12H,3-5,7,9H2,1-2H3.
What are the key properties of 1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole?
1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole has a molecular weight of 179.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole is sourced from PubChem (CID 88719545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).