2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile

C18H10ClN3 — CID 2740199

IUPAC2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C18H10ClN3/c19-14-7-5-13(6-8-14)18-16(9-12(10-20)11-21)15-3-1-2-4-17(15)22-18/h1-9,22H
InChIKeyYMWWOGVQOKHTAO-UHFFFAOYSA-N
MW303.75 g/mol
LogP4.92
Rot. Bonds2

About 2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile

2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile (PubChem CID 2740199) has the molecular formula C18H10ClN3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile
PubChem CID2740199
Molecular FormulaC18H10ClN3
Molecular Weight303.75 g/mol
Exact Mass303.06
IUPAC Name2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C18H10ClN3/c19-14-7-5-13(6-8-14)18-16(9-12(10-20)11-21)15-3-1-2-4-17(15)22-18/h1-9,22H
InChIKeyYMWWOGVQOKHTAO-UHFFFAOYSA-N
XLogP4.92
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 54.92
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-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile (CID 2740199) is 2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
The InChIKey is YMWWOGVQOKHTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3/c19-14-7-5-13(6-8-14)18-16(9-12(10-20)11-21)15-3-1-2-4-17(15)22-18/h1-9,22H.
What are the key properties of 2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile has a molecular weight of 303.75 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2740199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).