1-but-2-ynylindole-4-carbonitrile

C13H10N2 — CID 107919088

IUPAC1-but-2-ynylindole-4-carbonitrile
SMILESCC#CCn1ccc2c(C#N)cccc21
InChIInChI=1S/C13H10N2/c1-2-3-8-15-9-7-12-11(10-14)5-4-6-13(12)15/h4-7,9H,8H2,1H3
InChIKeyMIXXIOANTYQZOR-UHFFFAOYSA-N
MW194.24 g/mol
LogP2.54
Rot. Bonds1

About 1-but-2-ynylindole-4-carbonitrile

1-but-2-ynylindole-4-carbonitrile (PubChem CID 107919088) has the molecular formula C13H10N2 and a molecular weight of 194.24 g/mol. Its IUPAC name is 1-but-2-ynylindole-4-carbonitrile.

Molecular Properties

Compound Name1-but-2-ynylindole-4-carbonitrile
PubChem CID107919088
Molecular FormulaC13H10N2
Molecular Weight194.24 g/mol
Exact Mass194.08
IUPAC Name1-but-2-ynylindole-4-carbonitrile
SMILESCC#CCn1ccc2c(C#N)cccc21
InChIInChI=1S/C13H10N2/c1-2-3-8-15-9-7-12-11(10-14)5-4-6-13(12)15/h4-7,9H,8H2,1H3
InChIKeyMIXXIOANTYQZOR-UHFFFAOYSA-N
XLogP2.54
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(cyanomethyl)indole-4-carbonitrile
CID 107919207
1-(2-aminoethyl)indole-4-carbonitrile
CID 103846349
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbonitrile
CID 107919071
1-(2-methylbutyl)indole-4-carbonitrile
CID 107919093
1-(3-hydroxybutyl)indole-4-carbonitrile
CID 107918979
1-[(4-aminophenyl)methyl]indole-4-carbonitrile
CID 107918478
2-(4-cyanoindol-1-yl)acetic acid
CID 28947083
1-(3-methylbut-3-enyl)indole-4-carbonitrile
CID 107919182
2-(4-cyanoindol-1-yl)-N-(cyanomethyl)acetamide
CID 114015835
1-(4-aminobutyl)indole-4-carbonitrile
CID 107918909
1-(3,3,3-trifluoropropyl)indole-4-carbonitrile
CID 107918977
1-[(2-methyltetrazol-5-yl)methyl]indole-4-carbonitrile
CID 107919149

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynylindole-4-carbonitrile?
The IUPAC name of 1-but-2-ynylindole-4-carbonitrile (CID 107919088) is 1-but-2-ynylindole-4-carbonitrile.
What is the SMILES notation for 1-but-2-ynylindole-4-carbonitrile?
The canonical SMILES for 1-but-2-ynylindole-4-carbonitrile is CC#CCn1ccc2c(C#N)cccc21.
What is the InChIKey of 1-but-2-ynylindole-4-carbonitrile?
The InChIKey is MIXXIOANTYQZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2/c1-2-3-8-15-9-7-12-11(10-14)5-4-6-13(12)15/h4-7,9H,8H2,1H3.
What are the key properties of 1-but-2-ynylindole-4-carbonitrile?
1-but-2-ynylindole-4-carbonitrile has a molecular weight of 194.24 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynylindole-4-carbonitrile is sourced from PubChem (CID 107919088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).