1-(3-methylbut-3-enyl)indole-4-carbonitrile

C14H14N2 — CID 107919182

IUPAC1-(3-methylbut-3-enyl)indole-4-carbonitrile
SMILESC=C(C)CCn1ccc2c(C#N)cccc21
InChIInChI=1S/C14H14N2/c1-11(2)6-8-16-9-7-13-12(10-15)4-3-5-14(13)16/h3-5,7,9H,1,6,8H2,2H3
InChIKeyDKQIFRZYIRYSGZ-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.48
Rot. Bonds3

About 1-(3-methylbut-3-enyl)indole-4-carbonitrile

1-(3-methylbut-3-enyl)indole-4-carbonitrile (PubChem CID 107919182) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-(3-methylbut-3-enyl)indole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbut-3-enyl)indole-4-carbonitrile
PubChem CID107919182
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name1-(3-methylbut-3-enyl)indole-4-carbonitrile
SMILESC=C(C)CCn1ccc2c(C#N)cccc21
InChIInChI=1S/C14H14N2/c1-11(2)6-8-16-9-7-13-12(10-15)4-3-5-14(13)16/h3-5,7,9H,1,6,8H2,2H3
InChIKeyDKQIFRZYIRYSGZ-UHFFFAOYSA-N
XLogP3.48
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-enyl)indole-4-carbonitrile?
The IUPAC name of 1-(3-methylbut-3-enyl)indole-4-carbonitrile (CID 107919182) is 1-(3-methylbut-3-enyl)indole-4-carbonitrile.
What is the SMILES notation for 1-(3-methylbut-3-enyl)indole-4-carbonitrile?
The canonical SMILES for 1-(3-methylbut-3-enyl)indole-4-carbonitrile is C=C(C)CCn1ccc2c(C#N)cccc21.
What is the InChIKey of 1-(3-methylbut-3-enyl)indole-4-carbonitrile?
The InChIKey is DKQIFRZYIRYSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-11(2)6-8-16-9-7-13-12(10-15)4-3-5-14(13)16/h3-5,7,9H,1,6,8H2,2H3.
What are the key properties of 1-(3-methylbut-3-enyl)indole-4-carbonitrile?
1-(3-methylbut-3-enyl)indole-4-carbonitrile has a molecular weight of 210.28 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enyl)indole-4-carbonitrile is sourced from PubChem (CID 107919182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).