2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole

C12H19N — CID 89136218

IUPAC2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole
SMILESCCC1NC2=CC=CCC2C1CC
InChIInChI=1S/C12H19N/c1-3-9-10-7-5-6-8-12(10)13-11(9)4-2/h5-6,8-11,13H,3-4,7H2,1-2H3
InChIKeyHJXMUDMRTDFPIL-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.85
Rot. Bonds2

About 2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole

2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole (PubChem CID 89136218) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole.

Molecular Properties

Compound Name2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole
PubChem CID89136218
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole
SMILESCCC1NC2=CC=CCC2C1CC
InChIInChI=1S/C12H19N/c1-3-9-10-7-5-6-8-12(10)13-11(9)4-2/h5-6,8-11,13H,3-4,7H2,1-2H3
InChIKeyHJXMUDMRTDFPIL-UHFFFAOYSA-N
XLogP2.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole?
The IUPAC name of 2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole (CID 89136218) is 2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole.
What is the SMILES notation for 2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole?
The canonical SMILES for 2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole is CCC1NC2=CC=CCC2C1CC.
What is the InChIKey of 2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole?
The InChIKey is HJXMUDMRTDFPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-3-9-10-7-5-6-8-12(10)13-11(9)4-2/h5-6,8-11,13H,3-4,7H2,1-2H3.
What are the key properties of 2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole?
2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole has a molecular weight of 177.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-2,3,3a,4-tetrahydro-1H-indole is sourced from PubChem (CID 89136218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).