ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile

C22H19N3O — CID 145493954

IUPACethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile
SMILESC=CO.Cc1ccc(-n2cc(C#N)c(-c3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C20H15N3.C2H4O/c1-14-6-8-16(9-7-14)23-12-15(10-21)19(13-23)18-11-22-20-5-3-2-4-17(18)20;1-2-3/h2-9,11-13,22H,1H3;2-3H,1H2
InChIKeyBKNPLKIQXZWJRR-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.49
Rot. Bonds2

About ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile

ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile (PubChem CID 145493954) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Nameethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile
PubChem CID145493954
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Nameethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile
SMILESC=CO.Cc1ccc(-n2cc(C#N)c(-c3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C20H15N3.C2H4O/c1-14-6-8-16(9-7-14)23-12-15(10-21)19(13-23)18-11-22-20-5-3-2-4-17(18)20;1-2-3/h2-9,11-13,22H,1H3;2-3H,1H2
InChIKeyBKNPLKIQXZWJRR-UHFFFAOYSA-N
XLogP5.49
TPSA64.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile (CID 145493954) is ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile is C=CO.Cc1ccc(-n2cc(C#N)c(-c3c[nH]c4ccccc34)c2)cc1.
What is the InChIKey of ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile?
The InChIKey is BKNPLKIQXZWJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3.C2H4O/c1-14-6-8-16(9-7-14)23-12-15(10-21)19(13-23)18-11-22-20-5-3-2-4-17(18)20;1-2-3/h2-9,11-13,22H,1H3;2-3H,1H2.
What are the key properties of ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile?
ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile has a molecular weight of 341.41 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 145493954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).