2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile

C11H9BrN2 — CID 130049663

IUPAC2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile
SMILESCc1ccc(Br)c2c(CC#N)c[nH]c12
InChIInChI=1S/C11H9BrN2/c1-7-2-3-9(12)10-8(4-5-13)6-14-11(7)10/h2-3,6,14H,4H2,1H3
InChIKeyHXLUBIXVNXHJFZ-UHFFFAOYSA-N
MW249.11 g/mol
LogP3.30
Rot. Bonds1

About 2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile

2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile (PubChem CID 130049663) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile
PubChem CID130049663
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile
SMILESCc1ccc(Br)c2c(CC#N)c[nH]c12
InChIInChI=1S/C11H9BrN2/c1-7-2-3-9(12)10-8(4-5-13)6-14-11(7)10/h2-3,6,14H,4H2,1H3
InChIKeyHXLUBIXVNXHJFZ-UHFFFAOYSA-N
XLogP3.30
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile (CID 130049663) is 2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile is Cc1ccc(Br)c2c(CC#N)c[nH]c12.
What is the InChIKey of 2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile?
The InChIKey is HXLUBIXVNXHJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c1-7-2-3-9(12)10-8(4-5-13)6-14-11(7)10/h2-3,6,14H,4H2,1H3.
What are the key properties of 2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile?
2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile has a molecular weight of 249.11 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 130049663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).