1-(3-oxobutyl)indole-5-carbonitrile

C13H12N2O — CID 107919976

IUPAC1-(3-oxobutyl)indole-5-carbonitrile
SMILESCC(=O)CCn1ccc2cc(C#N)ccc21
InChIInChI=1S/C13H12N2O/c1-10(16)4-6-15-7-5-12-8-11(9-14)2-3-13(12)15/h2-3,5,7-8H,4,6H2,1H3
InChIKeySJPQVONCJPKWOJ-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.49
Rot. Bonds3

About 1-(3-oxobutyl)indole-5-carbonitrile

1-(3-oxobutyl)indole-5-carbonitrile (PubChem CID 107919976) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-(3-oxobutyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(3-oxobutyl)indole-5-carbonitrile
PubChem CID107919976
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name1-(3-oxobutyl)indole-5-carbonitrile
SMILESCC(=O)CCn1ccc2cc(C#N)ccc21
InChIInChI=1S/C13H12N2O/c1-10(16)4-6-15-7-5-12-8-11(9-14)2-3-13(12)15/h2-3,5,7-8H,4,6H2,1H3
InChIKeySJPQVONCJPKWOJ-UHFFFAOYSA-N
XLogP2.49
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-oxopentyl)indole-5-carbonitrile
CID 107919956
(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid
CID 107919718
1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile
CID 114015947
1-(2-methylsulfonylethyl)indole-5-carbonitrile
CID 114015955
(4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate
CID 70078914
3-(5-cyanoindol-1-yl)-2-methylpropanamide
CID 107920443
1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile
CID 107920167
1-(2-propan-2-ylsulfanylethyl)indole-5-carbonitrile
CID 114268853
1-[2-(2-methylpropoxy)ethyl]indole-5-carbonitrile
CID 107920442
6-(5-chloroindol-1-yl)hexan-2-one
CID 63879725
1-(2-anilinoethyl)indole-5-carbonitrile
CID 107920038
1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile
CID 107920109

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxobutyl)indole-5-carbonitrile?
The IUPAC name of 1-(3-oxobutyl)indole-5-carbonitrile (CID 107919976) is 1-(3-oxobutyl)indole-5-carbonitrile.
What is the SMILES notation for 1-(3-oxobutyl)indole-5-carbonitrile?
The canonical SMILES for 1-(3-oxobutyl)indole-5-carbonitrile is CC(=O)CCn1ccc2cc(C#N)ccc21.
What is the InChIKey of 1-(3-oxobutyl)indole-5-carbonitrile?
The InChIKey is SJPQVONCJPKWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-10(16)4-6-15-7-5-12-8-11(9-14)2-3-13(12)15/h2-3,5,7-8H,4,6H2,1H3.
What are the key properties of 1-(3-oxobutyl)indole-5-carbonitrile?
1-(3-oxobutyl)indole-5-carbonitrile has a molecular weight of 212.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxobutyl)indole-5-carbonitrile is sourced from PubChem (CID 107919976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).