4-bromo-5-methoxy-1H-indole-2-carbonitrile

C10H7BrN2O — CID 172891589

IUPAC4-bromo-5-methoxy-1H-indole-2-carbonitrile
SMILESCOc1ccc2[nH]c(C#N)cc2c1Br
InChIInChI=1S/C10H7BrN2O/c1-14-9-3-2-8-7(10(9)11)4-6(5-12)13-8/h2-4,13H,1H3
InChIKeyFNEQOLIKKNIMDT-UHFFFAOYSA-N
MW251.08 g/mol
LogP2.81
Rot. Bonds1

About 4-bromo-5-methoxy-1H-indole-2-carbonitrile

4-bromo-5-methoxy-1H-indole-2-carbonitrile (PubChem CID 172891589) has the molecular formula C10H7BrN2O and a molecular weight of 251.08 g/mol. Its IUPAC name is 4-bromo-5-methoxy-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-methoxy-1H-indole-2-carbonitrile
PubChem CID172891589
Molecular FormulaC10H7BrN2O
Molecular Weight251.08 g/mol
Exact Mass249.97
IUPAC Name4-bromo-5-methoxy-1H-indole-2-carbonitrile
SMILESCOc1ccc2[nH]c(C#N)cc2c1Br
InChIInChI=1S/C10H7BrN2O/c1-14-9-3-2-8-7(10(9)11)4-6(5-12)13-8/h2-4,13H,1H3
InChIKeyFNEQOLIKKNIMDT-UHFFFAOYSA-N
XLogP2.81
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methoxy-1H-indole-2-carbonitrile?
The IUPAC name of 4-bromo-5-methoxy-1H-indole-2-carbonitrile (CID 172891589) is 4-bromo-5-methoxy-1H-indole-2-carbonitrile.
What is the SMILES notation for 4-bromo-5-methoxy-1H-indole-2-carbonitrile?
The canonical SMILES for 4-bromo-5-methoxy-1H-indole-2-carbonitrile is COc1ccc2[nH]c(C#N)cc2c1Br.
What is the InChIKey of 4-bromo-5-methoxy-1H-indole-2-carbonitrile?
The InChIKey is FNEQOLIKKNIMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O/c1-14-9-3-2-8-7(10(9)11)4-6(5-12)13-8/h2-4,13H,1H3.
What are the key properties of 4-bromo-5-methoxy-1H-indole-2-carbonitrile?
4-bromo-5-methoxy-1H-indole-2-carbonitrile has a molecular weight of 251.08 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxy-1H-indole-2-carbonitrile is sourced from PubChem (CID 172891589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).