3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile

C16H12N2O2 — CID 107918683

IUPAC3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile
SMILESCc1cc(C(=O)c2c[nH]c3cccc(C#N)c23)c(C)o1
InChIInChI=1S/C16H12N2O2/c1-9-6-12(10(2)20-9)16(19)13-8-18-14-5-3-4-11(7-17)15(13)14/h3-6,8,18H,1-2H3
InChIKeyNKIVRTCGJKIFIA-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.48
Rot. Bonds2

About 3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile

3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile (PubChem CID 107918683) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile
PubChem CID107918683
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile
SMILESCc1cc(C(=O)c2c[nH]c3cccc(C#N)c23)c(C)o1
InChIInChI=1S/C16H12N2O2/c1-9-6-12(10(2)20-9)16(19)13-8-18-14-5-3-4-11(7-17)15(13)14/h3-6,8,18H,1-2H3
InChIKeyNKIVRTCGJKIFIA-UHFFFAOYSA-N
XLogP3.48
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dimethylfuran-3-yl)-(4-fluoro-1H-indol-3-yl)methanone
CID 82792530
3-(2-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107918715
3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919633
3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919650
3-(5-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918718
3-(4-bromo-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918686
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
3-(2-bromo-3-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918646
3-(3-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918692
3-(1-methylcyclopentanecarbonyl)-1H-indole-4-carbonitrile
CID 107918637
4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107918746
methane;3-methyl-1H-indole-4-carbonitrile
CID 161218603

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile?
The IUPAC name of 3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile (CID 107918683) is 3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile?
The canonical SMILES for 3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile is Cc1cc(C(=O)c2c[nH]c3cccc(C#N)c23)c(C)o1.
What is the InChIKey of 3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile?
The InChIKey is NKIVRTCGJKIFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-9-6-12(10(2)20-9)16(19)13-8-18-14-5-3-4-11(7-17)15(13)14/h3-6,8,18H,1-2H3.
What are the key properties of 3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile?
3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile has a molecular weight of 264.28 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile is sourced from PubChem (CID 107918683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).