3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile

C14H14N2O — CID 103942640

IUPAC3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
SMILESCC(C)(C)C(=O)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C14H14N2O/c1-14(2,3)13(17)11-8-16-12-5-4-9(7-15)6-10(11)12/h4-6,8,16H,1-3H3
InChIKeyAODAWTFLARAOQZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.27
Rot. Bonds1

About 3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile

3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile (PubChem CID 103942640) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
PubChem CID103942640
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
SMILESCC(C)(C)C(=O)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C14H14N2O/c1-14(2,3)13(17)11-8-16-12-5-4-9(7-15)6-10(11)12/h4-6,8,16H,1-3H3
InChIKeyAODAWTFLARAOQZ-UHFFFAOYSA-N
XLogP3.27
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
CID 114015915
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
CID 11333292
1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 53415729
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
CID 107919821
3-(cycloheptanecarbonyl)-1H-indole-5-carbonitrile
CID 107919859
3-(2,6-dichlorobenzoyl)-1H-indole-5-carbonitrile
CID 107919886
3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798
3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 67343912
3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile
CID 70878550

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile (CID 103942640) is 3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile is CC(C)(C)C(=O)c1c[nH]c2ccc(C#N)cc12.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile?
The InChIKey is AODAWTFLARAOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-14(2,3)13(17)11-8-16-12-5-4-9(7-15)6-10(11)12/h4-6,8,16H,1-3H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile?
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 103942640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).