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

C18H11N3 — CID 809566

IUPAC2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C18H11N3/c19-11-13(12-20)10-16-15-8-4-5-9-17(15)21-18(16)14-6-2-1-3-7-14/h1-10,21H
InChIKeyBGMDXKBEYJSRHO-UHFFFAOYSA-N
MW269.31 g/mol
LogP4.27
Rot. Bonds2

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

2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile (PubChem CID 809566) has the molecular formula C18H11N3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile
PubChem CID809566
Molecular FormulaC18H11N3
Molecular Weight269.31 g/mol
Exact Mass269.10
IUPAC Name2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C18H11N3/c19-11-13(12-20)10-16-15-8-4-5-9-17(15)21-18(16)14-6-2-1-3-7-14/h1-10,21H
InChIKeyBGMDXKBEYJSRHO-UHFFFAOYSA-N
XLogP4.27
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile (CID 809566) is 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile?
The InChIKey is BGMDXKBEYJSRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3/c19-11-13(12-20)10-16-15-8-4-5-9-17(15)21-18(16)14-6-2-1-3-7-14/h1-10,21H.
What are the key properties of 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile?
2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile has a molecular weight of 269.31 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 809566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).