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

C18H10ClN3 — CID 154708723

IUPAC2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H10ClN3/c19-14-7-5-12(6-8-14)18(13(9-20)10-21)16-11-22-17-4-2-1-3-15(16)17/h1-8,11,22H
InChIKeySGXXFITZURZURO-UHFFFAOYSA-N
MW303.75 g/mol
LogP4.67
Rot. Bonds2

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

2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile (PubChem CID 154708723) has the molecular formula C18H10ClN3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile
PubChem CID154708723
Molecular FormulaC18H10ClN3
Molecular Weight303.75 g/mol
Exact Mass303.06
IUPAC Name2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H10ClN3/c19-14-7-5-12(6-8-14)18(13(9-20)10-21)16-11-22-17-4-2-1-3-15(16)17/h1-8,11,22H
InChIKeySGXXFITZURZURO-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile
CID 154708719
3-[2,2-difluoro-1-(4-methylphenyl)ethenyl]-1H-indole
CID 172643302
(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 102382486
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
3-[2,2-difluoro-1-(4-phenylphenyl)ethenyl]-1H-indole
CID 172643194
2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile
CID 102009944
N-[1-(4-chlorophenyl)propylideneamino]-1H-indole-3-carboxamide
CID 5011470
(Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile
CID 53214353
(3E)-N-hydroxy-1H-indole-3-carboximidoyl chloride
CID 135474608
3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile
CID 107916653
2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile
CID 66640851
3-[3-chloro-3-(4-chlorophenyl)-1-(1H-indol-3-yl)prop-2-enyl]-1H-indole
CID 134163446

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile (CID 154708723) is 2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile is N#CC(C#N)=C(c1ccc(Cl)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile?
The InChIKey is SGXXFITZURZURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3/c19-14-7-5-12(6-8-14)18(13(9-20)10-21)16-11-22-17-4-2-1-3-15(16)17/h1-8,11,22H.
What are the key properties of 2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile?
2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile has a molecular weight of 303.75 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 154708723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).