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

C18H11N3O — CID 56970145

IUPAC2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1c(-c2ccc(O)cc2)[nH]c2ccccc12
InChIInChI=1S/C18H11N3O/c19-10-12(11-20)9-16-15-3-1-2-4-17(15)21-18(16)13-5-7-14(22)8-6-13/h1-9,21-22H
InChIKeyWQUVFYBKXCUXQA-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.97
Rot. Bonds2

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

2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile (PubChem CID 56970145) has the molecular formula C18H11N3O and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile
PubChem CID56970145
Molecular FormulaC18H11N3O
Molecular Weight285.31 g/mol
Exact Mass285.09
IUPAC Name2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1c(-c2ccc(O)cc2)[nH]c2ccccc12
InChIInChI=1S/C18H11N3O/c19-10-12(11-20)9-16-15-3-1-2-4-17(15)21-18(16)13-5-7-14(22)8-6-13/h1-9,21-22H
InChIKeyWQUVFYBKXCUXQA-UHFFFAOYSA-N
XLogP3.97
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Harmalol
CID 3565
Roxindole
CID 219050
2-methyl-5-HT
CID 1574
2-Hydroxycarbazole
CID 93551
3H-Pyrido(3,4-b)indol-7-ol, 4,9-dihydro-1-methyl-, hydrochloride (1:1)
CID 145825
2-(4-methoxyphenyl)-1H-indole
CID 231244
4-Hydroxycarbazole
CID 104251
6-Hydroxy-1,2,3,4-tetrahydro-beta-carboline
CID 159959
2-(4-Hydroxy-3,5-dimethylphenyl)-5-methoxy-3-methylindole
CID 128480
Phenol, 4,4'-indole-2,3-diyldi-
CID 201385
3-(2-(Dimethylamino)ethyl)-1H-indol-6-ol
CID 15124
3-Methyl-1-(3-methyl-2-buten-1-yl)-9H-carbazol-2-ol
CID 5209

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile (CID 56970145) is 2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1c(-c2ccc(O)cc2)[nH]c2ccccc12.
What is the InChIKey of 2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
The InChIKey is WQUVFYBKXCUXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O/c19-10-12(11-20)9-16-15-3-1-2-4-17(15)21-18(16)13-5-7-14(22)8-6-13/h1-9,21-22H.
What are the key properties of 2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile has a molecular weight of 285.31 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 56970145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).