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

C15H16N2O — CID 114015915

IUPAC3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
SMILESCCC(C)(C)C(=O)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C15H16N2O/c1-4-15(2,3)14(18)12-9-17-13-6-5-10(8-16)7-11(12)13/h5-7,9,17H,4H2,1-3H3
InChIKeyLGGHSYXPXTWUPS-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.66
Rot. Bonds3

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

3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile (PubChem CID 114015915) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
PubChem CID114015915
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
SMILESCCC(C)(C)C(=O)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C15H16N2O/c1-4-15(2,3)14(18)12-9-17-13-6-5-10(8-16)7-11(12)13/h5-7,9,17H,4H2,1-3H3
InChIKeyLGGHSYXPXTWUPS-UHFFFAOYSA-N
XLogP3.66
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
2,2-dimethyl-1-(5-methyl-1H-indol-3-yl)butan-1-one
CID 55220154
3-acetyl-1H-indole-5-carbonitrile
CID 28505
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)butan-1-one
CID 62679540
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
CID 11333292
3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile
CID 142472389
3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile
CID 107919828
3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
CID 107919821
3-(2,6-dichlorobenzoyl)-1H-indole-5-carbonitrile
CID 107919886
3-(cycloheptanecarbonyl)-1H-indole-5-carbonitrile
CID 107919859
3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile (CID 114015915) is 3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile is CCC(C)(C)C(=O)c1c[nH]c2ccc(C#N)cc12.
What is the InChIKey of 3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile?
The InChIKey is LGGHSYXPXTWUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-4-15(2,3)14(18)12-9-17-13-6-5-10(8-16)7-11(12)13/h5-7,9,17H,4H2,1-3H3.
What are the key properties of 3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile?
3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile has a molecular weight of 240.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 114015915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).