(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile

C18H14N2O2 — CID 10401954

IUPAC(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile
SMILESCc1cc(/C=C2/C(=O)Nc3ccc(C#N)cc32)cc(C)c1O
InChIInChI=1S/C18H14N2O2/c1-10-5-13(6-11(2)17(10)21)8-15-14-7-12(9-19)3-4-16(14)20-18(15)22/h3-8,21H,1-2H3,(H,20,22)/b15-8+
InChIKeyRSXDUZPNMAOERH-OVCLIPMQSA-N
MW290.32 g/mol
LogP3.37
Rot. Bonds1

About (3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile

(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile (PubChem CID 10401954) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile
PubChem CID10401954
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile
SMILESCc1cc(/C=C2/C(=O)Nc3ccc(C#N)cc32)cc(C)c1O
InChIInChI=1S/C18H14N2O2/c1-10-5-13(6-11(2)17(10)21)8-15-14-7-12(9-19)3-4-16(14)20-18(15)22/h3-8,21H,1-2H3,(H,20,22)/b15-8+
InChIKeyRSXDUZPNMAOERH-OVCLIPMQSA-N
XLogP3.37
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
CID 2338594
5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 69059802
4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile
CID 57143169
3-[(3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57236339
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 69304942
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 59069505
(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 87889964
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
(3Z)-3-[(3,4-dimethylphenyl)methylidene]-1H-indol-2-one
CID 58923998

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile?
The IUPAC name of (3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile (CID 10401954) is (3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile.
What is the SMILES notation for (3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile?
The canonical SMILES for (3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile is Cc1cc(/C=C2/C(=O)Nc3ccc(C#N)cc32)cc(C)c1O.
What is the InChIKey of (3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile?
The InChIKey is RSXDUZPNMAOERH-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-10-5-13(6-11(2)17(10)21)8-15-14-7-12(9-19)3-4-16(14)20-18(15)22/h3-8,21H,1-2H3,(H,20,22)/b15-8+.
What are the key properties of (3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile?
(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile has a molecular weight of 290.32 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile is sourced from PubChem (CID 10401954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).