3-acetyl-1H-indole-5-carbonitrile

C11H8N2O — CID 28505

IUPAC3-acetyl-1H-indole-5-carbonitrile
SMILESCC(=O)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C11H8N2O/c1-7(14)10-6-13-11-3-2-8(5-12)4-9(10)11/h2-4,6,13H,1H3
InChIKeyOZQLJNFXIPOLHE-UHFFFAOYSA-N
MW184.20 g/mol
LogP2.24
Rot. Bonds1

About 3-acetyl-1H-indole-5-carbonitrile

3-acetyl-1H-indole-5-carbonitrile (PubChem CID 28505) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-acetyl-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-acetyl-1H-indole-5-carbonitrile
PubChem CID28505
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name3-acetyl-1H-indole-5-carbonitrile
SMILESCC(=O)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C11H8N2O/c1-7(14)10-6-13-11-3-2-8(5-12)4-9(10)11/h2-4,6,13H,1H3
InChIKeyOZQLJNFXIPOLHE-UHFFFAOYSA-N
XLogP2.24
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
CID 11333292
3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
CID 114015915
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-[(E)-1-(4-cyanoanilino)prop-1-en-2-yl]-1H-indole-5-carbonitrile
CID 71101670
3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798
1-(5-sulfanyl-1H-indol-3-yl)ethanone
CID 163965860
3-(3-chloro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919914
3-(3-iodobenzoyl)-1H-indole-5-carbonitrile
CID 107919842

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1H-indole-5-carbonitrile?
The IUPAC name of 3-acetyl-1H-indole-5-carbonitrile (CID 28505) is 3-acetyl-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-acetyl-1H-indole-5-carbonitrile?
The canonical SMILES for 3-acetyl-1H-indole-5-carbonitrile is CC(=O)c1c[nH]c2ccc(C#N)cc12.
What is the InChIKey of 3-acetyl-1H-indole-5-carbonitrile?
The InChIKey is OZQLJNFXIPOLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c1-7(14)10-6-13-11-3-2-8(5-12)4-9(10)11/h2-4,6,13H,1H3.
What are the key properties of 3-acetyl-1H-indole-5-carbonitrile?
3-acetyl-1H-indole-5-carbonitrile has a molecular weight of 184.20 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1H-indole-5-carbonitrile is sourced from PubChem (CID 28505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).