5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole

C12H19N — CID 139554935

IUPAC5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole
SMILESCC(C)(C)C1=CCC2N=CCC2C1
InChIInChI=1S/C12H19N/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11/h4,7,9,11H,5-6,8H2,1-3H3
InChIKeyLCEYPLMYDGPQHU-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.21
Rot. Bonds

About 5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole

5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole (PubChem CID 139554935) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole.

Molecular Properties

Compound Name5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole
PubChem CID139554935
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole
SMILESCC(C)(C)C1=CCC2N=CCC2C1
InChIInChI=1S/C12H19N/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11/h4,7,9,11H,5-6,8H2,1-3H3
InChIKeyLCEYPLMYDGPQHU-UHFFFAOYSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole?
The IUPAC name of 5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole (CID 139554935) is 5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole.
What is the SMILES notation for 5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole?
The canonical SMILES for 5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole is CC(C)(C)C1=CCC2N=CCC2C1.
What is the InChIKey of 5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole?
The InChIKey is LCEYPLMYDGPQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11/h4,7,9,11H,5-6,8H2,1-3H3.
What are the key properties of 5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole?
5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole has a molecular weight of 177.29 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole is sourced from PubChem (CID 139554935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).