2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile

C21H16ClN3O — CID 3153287

IUPAC2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cn(CCCOc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C21H16ClN3O/c22-19-7-2-4-9-21(19)26-11-5-10-25-15-17(12-16(13-23)14-24)18-6-1-3-8-20(18)25/h1-4,6-9,12,15H,5,10-11H2
InChIKeyZJDURRZQKITSSM-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.19
Rot. Bonds6

About 2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile

2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile (PubChem CID 3153287) has the molecular formula C21H16ClN3O and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile
PubChem CID3153287
Molecular FormulaC21H16ClN3O
Molecular Weight361.83 g/mol
Exact Mass361.10
IUPAC Name2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cn(CCCOc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C21H16ClN3O/c22-19-7-2-4-9-21(19)26-11-5-10-25-15-17(12-16(13-23)14-24)18-6-1-3-8-20(18)25/h1-4,6-9,12,15H,5,10-11H2
InChIKeyZJDURRZQKITSSM-UHFFFAOYSA-N
XLogP5.19
TPSA61.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile (CID 3153287) is 2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cn(CCCOc2ccccc2Cl)c2ccccc12.
What is the InChIKey of 2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile?
The InChIKey is ZJDURRZQKITSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O/c22-19-7-2-4-9-21(19)26-11-5-10-25-15-17(12-16(13-23)14-24)18-6-1-3-8-20(18)25/h1-4,6-9,12,15H,5,10-11H2.
What are the key properties of 2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile?
2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile has a molecular weight of 361.83 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 3153287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).