3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole

C12H19N — CID 54551469

IUPAC3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole
SMILESCCC1=CC=CC2NCC(CC)C12
InChIInChI=1S/C12H19N/c1-3-9-6-5-7-11-12(9)10(4-2)8-13-11/h5-7,10-13H,3-4,8H2,1-2H3
InChIKeyZKESBKGKIMKFKD-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.51
Rot. Bonds2

About 3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole

3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole (PubChem CID 54551469) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole.

Molecular Properties

Compound Name3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole
PubChem CID54551469
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole
SMILESCCC1=CC=CC2NCC(CC)C12
InChIInChI=1S/C12H19N/c1-3-9-6-5-7-11-12(9)10(4-2)8-13-11/h5-7,10-13H,3-4,8H2,1-2H3
InChIKeyZKESBKGKIMKFKD-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole?
The IUPAC name of 3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole (CID 54551469) is 3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole.
What is the SMILES notation for 3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole?
The canonical SMILES for 3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole is CCC1=CC=CC2NCC(CC)C12.
What is the InChIKey of 3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole?
The InChIKey is ZKESBKGKIMKFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-3-9-6-5-7-11-12(9)10(4-2)8-13-11/h5-7,10-13H,3-4,8H2,1-2H3.
What are the key properties of 3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole?
3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole has a molecular weight of 177.29 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-2,3,3a,7a-tetrahydro-1H-indole is sourced from PubChem (CID 54551469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).