3-(7-bromo-1H-indol-3-yl)propanenitrile

C11H9BrN2 — CID 76846698

IUPAC3-(7-bromo-1H-indol-3-yl)propanenitrile
SMILESN#CCCc1c[nH]c2c(Br)cccc12
InChIInChI=1S/C11H9BrN2/c12-10-5-1-4-9-8(3-2-6-13)7-14-11(9)10/h1,4-5,7,14H,2-3H2
InChIKeyFXAWRAPBENRFKO-UHFFFAOYSA-N
MW249.11 g/mol
LogP3.39
Rot. Bonds2

About 3-(7-bromo-1H-indol-3-yl)propanenitrile

3-(7-bromo-1H-indol-3-yl)propanenitrile (PubChem CID 76846698) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 3-(7-bromo-1H-indol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-bromo-1H-indol-3-yl)propanenitrile
PubChem CID76846698
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name3-(7-bromo-1H-indol-3-yl)propanenitrile
SMILESN#CCCc1c[nH]c2c(Br)cccc12
InChIInChI=1S/C11H9BrN2/c12-10-5-1-4-9-8(3-2-6-13)7-14-11(9)10/h1,4-5,7,14H,2-3H2
InChIKeyFXAWRAPBENRFKO-UHFFFAOYSA-N
XLogP3.39
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1H-indol-3-yl)propanenitrile?
The IUPAC name of 3-(7-bromo-1H-indol-3-yl)propanenitrile (CID 76846698) is 3-(7-bromo-1H-indol-3-yl)propanenitrile.
What is the SMILES notation for 3-(7-bromo-1H-indol-3-yl)propanenitrile?
The canonical SMILES for 3-(7-bromo-1H-indol-3-yl)propanenitrile is N#CCCc1c[nH]c2c(Br)cccc12.
What is the InChIKey of 3-(7-bromo-1H-indol-3-yl)propanenitrile?
The InChIKey is FXAWRAPBENRFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c12-10-5-1-4-9-8(3-2-6-13)7-14-11(9)10/h1,4-5,7,14H,2-3H2.
What are the key properties of 3-(7-bromo-1H-indol-3-yl)propanenitrile?
3-(7-bromo-1H-indol-3-yl)propanenitrile has a molecular weight of 249.11 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1H-indol-3-yl)propanenitrile is sourced from PubChem (CID 76846698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).