3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile

C26H18N2 — CID 134830615

IUPAC3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(C#Cc3ccccc3)C=Cc3ccccc3)c2c1
InChIInChI=1S/C26H18N2/c27-18-22-13-16-26-24(17-22)25(19-28-26)23(14-11-20-7-3-1-4-8-20)15-12-21-9-5-2-6-10-21/h1-11,13-14,16-17,19,23,28H
InChIKeyKTQVPSXQMOHDFS-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.89
Rot. Bonds3

About 3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile

3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile (PubChem CID 134830615) has the molecular formula C26H18N2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile
PubChem CID134830615
Molecular FormulaC26H18N2
Molecular Weight358.44 g/mol
Exact Mass358.15
IUPAC Name3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(C#Cc3ccccc3)C=Cc3ccccc3)c2c1
InChIInChI=1S/C26H18N2/c27-18-22-13-16-26-24(17-22)25(19-28-26)23(14-11-20-7-3-1-4-8-20)15-12-21-9-5-2-6-10-21/h1-11,13-14,16-17,19,23,28H
InChIKeyKTQVPSXQMOHDFS-UHFFFAOYSA-N
XLogP5.89
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile (CID 134830615) is 3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(C#Cc3ccccc3)C=Cc3ccccc3)c2c1.
What is the InChIKey of 3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile?
The InChIKey is KTQVPSXQMOHDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2/c27-18-22-13-16-26-24(17-22)25(19-28-26)23(14-11-20-7-3-1-4-8-20)15-12-21-9-5-2-6-10-21/h1-11,13-14,16-17,19,23,28H.
What are the key properties of 3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile?
3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile has a molecular weight of 358.44 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 134830615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).