2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile

C19H13N3O — CID 23861723

IUPAC2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile
SMILESCOc1ccc2[nH]c(-c3ccccc3)c(C=C(C#N)C#N)c2c1
InChIInChI=1S/C19H13N3O/c1-23-15-7-8-18-16(10-15)17(9-13(11-20)12-21)19(22-18)14-5-3-2-4-6-14/h2-10,22H,1H3
InChIKeySKVACZJXRXRELQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.27
Rot. Bonds3

About 2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile

2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile (PubChem CID 23861723) has the molecular formula C19H13N3O and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile
PubChem CID23861723
Molecular FormulaC19H13N3O
Molecular Weight299.33 g/mol
Exact Mass299.11
IUPAC Name2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile
SMILESCOc1ccc2[nH]c(-c3ccccc3)c(C=C(C#N)C#N)c2c1
InChIInChI=1S/C19H13N3O/c1-23-15-7-8-18-16(10-15)17(9-13(11-20)12-21)19(22-18)14-5-3-2-4-6-14/h2-10,22H,1H3
InChIKeySKVACZJXRXRELQ-UHFFFAOYSA-N
XLogP4.27
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile (CID 23861723) is 2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile is COc1ccc2[nH]c(-c3ccccc3)c(C=C(C#N)C#N)c2c1.
What is the InChIKey of 2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile?
The InChIKey is SKVACZJXRXRELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O/c1-23-15-7-8-18-16(10-15)17(9-13(11-20)12-21)19(22-18)14-5-3-2-4-6-14/h2-10,22H,1H3.
What are the key properties of 2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile?
2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile has a molecular weight of 299.33 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 23861723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).