1-pent-4-ynylindole-4-carbonitrile

C14H12N2 — CID 107918825

IUPAC1-pent-4-ynylindole-4-carbonitrile
SMILESC#CCCCn1ccc2c(C#N)cccc21
InChIInChI=1S/C14H12N2/c1-2-3-4-9-16-10-8-13-12(11-15)6-5-7-14(13)16/h1,5-8,10H,3-4,9H2
InChIKeyZLCUWJHHSAPAKG-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.93
Rot. Bonds3

About 1-pent-4-ynylindole-4-carbonitrile

1-pent-4-ynylindole-4-carbonitrile (PubChem CID 107918825) has the molecular formula C14H12N2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-pent-4-ynylindole-4-carbonitrile.

Molecular Properties

Compound Name1-pent-4-ynylindole-4-carbonitrile
PubChem CID107918825
Molecular FormulaC14H12N2
Molecular Weight208.26 g/mol
Exact Mass208.10
IUPAC Name1-pent-4-ynylindole-4-carbonitrile
SMILESC#CCCCn1ccc2c(C#N)cccc21
InChIInChI=1S/C14H12N2/c1-2-3-4-9-16-10-8-13-12(11-15)6-5-7-14(13)16/h1,5-8,10H,3-4,9H2
InChIKeyZLCUWJHHSAPAKG-UHFFFAOYSA-N
XLogP2.93
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pent-4-ynylindole-4-carbonitrile?
The IUPAC name of 1-pent-4-ynylindole-4-carbonitrile (CID 107918825) is 1-pent-4-ynylindole-4-carbonitrile.
What is the SMILES notation for 1-pent-4-ynylindole-4-carbonitrile?
The canonical SMILES for 1-pent-4-ynylindole-4-carbonitrile is C#CCCCn1ccc2c(C#N)cccc21.
What is the InChIKey of 1-pent-4-ynylindole-4-carbonitrile?
The InChIKey is ZLCUWJHHSAPAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2/c1-2-3-4-9-16-10-8-13-12(11-15)6-5-7-14(13)16/h1,5-8,10H,3-4,9H2.
What are the key properties of 1-pent-4-ynylindole-4-carbonitrile?
1-pent-4-ynylindole-4-carbonitrile has a molecular weight of 208.26 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-ynylindole-4-carbonitrile is sourced from PubChem (CID 107918825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).