2-tert-butyl-1H-indole

C12H15N — CID 594166

IUPAC2-tert-butyl-1H-indole
SMILESCC(C)(C)c1cc2ccccc2[nH]1
InChIInChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3
InChIKeyWVPGIDWFLXGCLA-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.47
Rot. Bonds

About 2-tert-butyl-1H-indole

2-tert-butyl-1H-indole (PubChem CID 594166) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-tert-butyl-1H-indole.

Molecular Properties

Compound Name2-tert-butyl-1H-indole
PubChem CID594166
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-tert-butyl-1H-indole
SMILESCC(C)(C)c1cc2ccccc2[nH]1
InChIInChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3
InChIKeyWVPGIDWFLXGCLA-UHFFFAOYSA-N
XLogP3.47
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

Indole
CID 798
Skatole
CID 6736
Tryptamine
CID 1150
N,N-Dimethyltryptamine
CID 6089
Carbazole
CID 6854
Gramine
CID 6890
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Tetrahydro-beta-carboline
CID 107838
Indalpine
CID 44668
Alpha-Ethyltryptamine
CID 8367
Indole-3-acetonitrile
CID 351795

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-indole?
The IUPAC name of 2-tert-butyl-1H-indole (CID 594166) is 2-tert-butyl-1H-indole.
What is the SMILES notation for 2-tert-butyl-1H-indole?
The canonical SMILES for 2-tert-butyl-1H-indole is CC(C)(C)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-tert-butyl-1H-indole?
The InChIKey is WVPGIDWFLXGCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3.
What are the key properties of 2-tert-butyl-1H-indole?
2-tert-butyl-1H-indole has a molecular weight of 173.26 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-indole is sourced from PubChem (CID 594166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).