3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile

C16H12BrN3O — CID 137422764

IUPAC3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2-c1ccc(=O)n(C)c1
InChIInChI=1S/C16H12BrN3O/c1-10-5-15-13(6-11(10)7-18)14(17)9-20(15)12-3-4-16(21)19(2)8-12/h3-6,8-9H,1-2H3
InChIKeyODXKLEYNVRBOQA-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.27
Rot. Bonds1

About 3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile

3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile (PubChem CID 137422764) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile
PubChem CID137422764
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2-c1ccc(=O)n(C)c1
InChIInChI=1S/C16H12BrN3O/c1-10-5-15-13(6-11(10)7-18)14(17)9-20(15)12-3-4-16(21)19(2)8-12/h3-6,8-9H,1-2H3
InChIKeyODXKLEYNVRBOQA-UHFFFAOYSA-N
XLogP3.27
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile?
The IUPAC name of 3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile (CID 137422764) is 3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile.
What is the SMILES notation for 3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile?
The canonical SMILES for 3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile is Cc1cc2c(cc1C#N)c(Br)cn2-c1ccc(=O)n(C)c1.
What is the InChIKey of 3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile?
The InChIKey is ODXKLEYNVRBOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c1-10-5-15-13(6-11(10)7-18)14(17)9-20(15)12-3-4-16(21)19(2)8-12/h3-6,8-9H,1-2H3.
What are the key properties of 3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile?
3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile has a molecular weight of 342.20 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile is sourced from PubChem (CID 137422764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).