2-tert-butyl-4H-indole

C12H15N — CID 67269557

IUPAC2-tert-butyl-4H-indole
SMILESCC(C)(C)C1=NC2=CC=CCC2=C1
InChIInChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-5,7-8H,6H2,1-3H3
InChIKeyJETSQDLBNQLLET-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.26
Rot. Bonds

About 2-tert-butyl-4H-indole

2-tert-butyl-4H-indole (PubChem CID 67269557) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-tert-butyl-4H-indole.

Molecular Properties

Compound Name2-tert-butyl-4H-indole
PubChem CID67269557
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-tert-butyl-4H-indole
SMILESCC(C)(C)C1=NC2=CC=CCC2=C1
InChIInChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-5,7-8H,6H2,1-3H3
InChIKeyJETSQDLBNQLLET-UHFFFAOYSA-N
XLogP3.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-tert-butyl-4H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4H-indole?
The IUPAC name of 2-tert-butyl-4H-indole (CID 67269557) is 2-tert-butyl-4H-indole.
What is the SMILES notation for 2-tert-butyl-4H-indole?
The canonical SMILES for 2-tert-butyl-4H-indole is CC(C)(C)C1=NC2=CC=CCC2=C1.
What is the InChIKey of 2-tert-butyl-4H-indole?
The InChIKey is JETSQDLBNQLLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 2-tert-butyl-4H-indole?
2-tert-butyl-4H-indole has a molecular weight of 173.26 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4H-indole is sourced from PubChem (CID 67269557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).