1-(3-methyl-2-oxobutyl)indole-6-carbonitrile

C14H14N2O — CID 107916815

IUPAC1-(3-methyl-2-oxobutyl)indole-6-carbonitrile
SMILESCC(C)C(=O)Cn1ccc2ccc(C#N)cc21
InChIInChI=1S/C14H14N2O/c1-10(2)14(17)9-16-6-5-12-4-3-11(8-15)7-13(12)16/h3-7,10H,9H2,1-2H3
InChIKeyMVXKKKDZDDDKSQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.74
Rot. Bonds3

About 1-(3-methyl-2-oxobutyl)indole-6-carbonitrile

1-(3-methyl-2-oxobutyl)indole-6-carbonitrile (PubChem CID 107916815) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(3-methyl-2-oxobutyl)indole-6-carbonitrile.

Molecular Properties

Compound Name1-(3-methyl-2-oxobutyl)indole-6-carbonitrile
PubChem CID107916815
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name1-(3-methyl-2-oxobutyl)indole-6-carbonitrile
SMILESCC(C)C(=O)Cn1ccc2ccc(C#N)cc21
InChIInChI=1S/C14H14N2O/c1-10(2)14(17)9-16-6-5-12-4-3-11(8-15)7-13(12)16/h3-7,10H,9H2,1-2H3
InChIKeyMVXKKKDZDDDKSQ-UHFFFAOYSA-N
XLogP2.74
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-oxopentyl)indole-6-carbonitrile
CID 107916852
2-(6-cyanoindol-1-yl)-N-ethyl-N-methylacetamide
CID 114015633
ethanol;1-ethylindole-6-carbonitrile
CID 143239367
1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile
CID 107916847
1-(2-ethylbutyl)indole-6-carbonitrile
CID 114015638
1-(2-propan-2-yloxyethyl)indole-6-carbonitrile
CID 107917142
2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid
CID 107916575
cobalt;1-ethylindole-6-carbonitrile
CID 58657427
1-(3-hydroxypropyl)indole-6-carbonitrile
CID 15490884
2-[(6-cyanoindol-1-yl)methyl]benzamide
CID 107917663
1-(5-fluoroindol-1-yl)-3-methylbutan-2-one
CID 79395580
1-prop-2-enylindole-6-carbonitrile
CID 107917180

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxobutyl)indole-6-carbonitrile?
The IUPAC name of 1-(3-methyl-2-oxobutyl)indole-6-carbonitrile (CID 107916815) is 1-(3-methyl-2-oxobutyl)indole-6-carbonitrile.
What is the SMILES notation for 1-(3-methyl-2-oxobutyl)indole-6-carbonitrile?
The canonical SMILES for 1-(3-methyl-2-oxobutyl)indole-6-carbonitrile is CC(C)C(=O)Cn1ccc2ccc(C#N)cc21.
What is the InChIKey of 1-(3-methyl-2-oxobutyl)indole-6-carbonitrile?
The InChIKey is MVXKKKDZDDDKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-10(2)14(17)9-16-6-5-12-4-3-11(8-15)7-13(12)16/h3-7,10H,9H2,1-2H3.
What are the key properties of 1-(3-methyl-2-oxobutyl)indole-6-carbonitrile?
1-(3-methyl-2-oxobutyl)indole-6-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxobutyl)indole-6-carbonitrile is sourced from PubChem (CID 107916815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).