2-formyl-1,3-dimethylindole-6-carbonitrile

C12H10N2O — CID 105451422

IUPAC2-formyl-1,3-dimethylindole-6-carbonitrile
SMILESCc1c(C=O)n(C)c2cc(C#N)ccc12
InChIInChI=1S/C12H10N2O/c1-8-10-4-3-9(6-13)5-11(10)14(2)12(8)7-15/h3-5,7H,1-2H3
InChIKeyJFIROYWPYZHUAA-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.17
Rot. Bonds1

About 2-formyl-1,3-dimethylindole-6-carbonitrile

2-formyl-1,3-dimethylindole-6-carbonitrile (PubChem CID 105451422) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-formyl-1,3-dimethylindole-6-carbonitrile.

Molecular Properties

Compound Name2-formyl-1,3-dimethylindole-6-carbonitrile
PubChem CID105451422
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name2-formyl-1,3-dimethylindole-6-carbonitrile
SMILESCc1c(C=O)n(C)c2cc(C#N)ccc12
InChIInChI=1S/C12H10N2O/c1-8-10-4-3-9(6-13)5-11(10)14(2)12(8)7-15/h3-5,7H,1-2H3
InChIKeyJFIROYWPYZHUAA-UHFFFAOYSA-N
XLogP2.17
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2-[(Z)-prop-1-enyl]indole-6-carbonitrile
CID 146280531
3-formyl-1-methylindazole-6-carbonitrile
CID 86728966
2-formyl-1,3-dimethylindole-7-carbonitrile
CID 105451423
7-methoxy-9-methylcarbazole-2-carbonitrile
CID 10847401
3-(aminomethyl)-1,2-dimethylindole-6-carbonitrile
CID 105452207
4-[2-(10-methyl-9-oxoacridin-3-yl)ethynyl]benzonitrile
CID 25011614
1,3-dimethyl-5-phenoxyindole-2-carbaldehyde
CID 82501585
1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile
CID 71530691
1-ethyl-3-formylindole-5-carbonitrile
CID 53415945
3-formyl-1-methylphosphanylindole-5-carbonitrile
CID 143239411
3-[1,4-dimethyl-3-[1-(2-methylprop-2-enylamino)ethenyl]-2-oxoquinolin-7-yl]benzonitrile
CID 143487175
1-methyl-2,4-dioxoquinazoline-6-carbonitrile
CID 141120562

Frequently Asked Questions

What is the IUPAC name of 2-formyl-1,3-dimethylindole-6-carbonitrile?
The IUPAC name of 2-formyl-1,3-dimethylindole-6-carbonitrile (CID 105451422) is 2-formyl-1,3-dimethylindole-6-carbonitrile.
What is the SMILES notation for 2-formyl-1,3-dimethylindole-6-carbonitrile?
The canonical SMILES for 2-formyl-1,3-dimethylindole-6-carbonitrile is Cc1c(C=O)n(C)c2cc(C#N)ccc12.
What is the InChIKey of 2-formyl-1,3-dimethylindole-6-carbonitrile?
The InChIKey is JFIROYWPYZHUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-8-10-4-3-9(6-13)5-11(10)14(2)12(8)7-15/h3-5,7H,1-2H3.
What are the key properties of 2-formyl-1,3-dimethylindole-6-carbonitrile?
2-formyl-1,3-dimethylindole-6-carbonitrile has a molecular weight of 198.22 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-1,3-dimethylindole-6-carbonitrile is sourced from PubChem (CID 105451422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).