5-bromo-1-propan-2-ylindole

C11H12BrN — CID 4605882

IUPAC5-bromo-1-propan-2-ylindole
SMILESCC(C)n1ccc2cc(Br)ccc21
InChIInChI=1S/C11H12BrN/c1-8(2)13-6-5-9-7-10(12)3-4-11(9)13/h3-8H,1-2H3
InChIKeyNCPAGYRFULVTEU-UHFFFAOYSA-N
MW238.13 g/mol
LogP3.98
Rot. Bonds1

About 5-bromo-1-propan-2-ylindole

5-bromo-1-propan-2-ylindole (PubChem CID 4605882) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 5-bromo-1-propan-2-ylindole.

Molecular Properties

Compound Name5-bromo-1-propan-2-ylindole
PubChem CID4605882
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name5-bromo-1-propan-2-ylindole
SMILESCC(C)n1ccc2cc(Br)ccc21
InChIInChI=1S/C11H12BrN/c1-8(2)13-6-5-9-7-10(12)3-4-11(9)13/h3-8H,1-2H3
InChIKeyNCPAGYRFULVTEU-UHFFFAOYSA-N
XLogP3.98
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propan-2-ylindole?
The IUPAC name of 5-bromo-1-propan-2-ylindole (CID 4605882) is 5-bromo-1-propan-2-ylindole.
What is the SMILES notation for 5-bromo-1-propan-2-ylindole?
The canonical SMILES for 5-bromo-1-propan-2-ylindole is CC(C)n1ccc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-propan-2-ylindole?
The InChIKey is NCPAGYRFULVTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-8(2)13-6-5-9-7-10(12)3-4-11(9)13/h3-8H,1-2H3.
What are the key properties of 5-bromo-1-propan-2-ylindole?
5-bromo-1-propan-2-ylindole has a molecular weight of 238.13 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propan-2-ylindole is sourced from PubChem (CID 4605882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).