5-bromo-2-tert-butyl-1H-indole

C12H14BrN — CID 65337909

IUPAC5-bromo-2-tert-butyl-1H-indole
SMILESCC(C)(C)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C12H14BrN/c1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h4-7,14H,1-3H3
InChIKeyQBRGPQFMDNYEFQ-UHFFFAOYSA-N
MW252.16 g/mol
LogP4.23
Rot. Bonds

About 5-bromo-2-tert-butyl-1H-indole

5-bromo-2-tert-butyl-1H-indole (PubChem CID 65337909) has the molecular formula C12H14BrN and a molecular weight of 252.16 g/mol. Its IUPAC name is 5-bromo-2-tert-butyl-1H-indole.

Molecular Properties

Compound Name5-bromo-2-tert-butyl-1H-indole
PubChem CID65337909
Molecular FormulaC12H14BrN
Molecular Weight252.16 g/mol
Exact Mass251.03
IUPAC Name5-bromo-2-tert-butyl-1H-indole
SMILESCC(C)(C)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C12H14BrN/c1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h4-7,14H,1-3H3
InChIKeyQBRGPQFMDNYEFQ-UHFFFAOYSA-N
XLogP4.23
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butyl-1H-indole?
The IUPAC name of 5-bromo-2-tert-butyl-1H-indole (CID 65337909) is 5-bromo-2-tert-butyl-1H-indole.
What is the SMILES notation for 5-bromo-2-tert-butyl-1H-indole?
The canonical SMILES for 5-bromo-2-tert-butyl-1H-indole is CC(C)(C)c1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of 5-bromo-2-tert-butyl-1H-indole?
The InChIKey is QBRGPQFMDNYEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h4-7,14H,1-3H3.
What are the key properties of 5-bromo-2-tert-butyl-1H-indole?
5-bromo-2-tert-butyl-1H-indole has a molecular weight of 252.16 g/mol, XLogP of 4.23, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butyl-1H-indole is sourced from PubChem (CID 65337909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).