(3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one

C18H17NO3 — CID 112979013

IUPAC(3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3ccccc32)c(OC)cc1C
InChIInChI=1S/C18H17NO3/c1-11-8-17(22-3)12(10-16(11)21-2)9-14-13-6-4-5-7-15(13)19-18(14)20/h4-10H,1-3H3,(H,19,20)/b14-9+
InChIKeyVHUWUNJBDJTQHL-NTEUORMPSA-N
MW295.34 g/mol
LogP3.50
Rot. Bonds3

About (3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one

(3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one (PubChem CID 112979013) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one
PubChem CID112979013
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3ccccc32)c(OC)cc1C
InChIInChI=1S/C18H17NO3/c1-11-8-17(22-3)12(10-16(11)21-2)9-14-13-6-4-5-7-15(13)19-18(14)20/h4-10H,1-3H3,(H,19,20)/b14-9+
InChIKeyVHUWUNJBDJTQHL-NTEUORMPSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
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

(3Z)-3-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1H-indol-2-one
CID 126124105
3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one
CID 54352801
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 4569267
(3Z)-3-[(3,4-dimethylphenyl)methylidene]-1H-indol-2-one
CID 58923998
3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 3486422
(3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
CID 46901563
(3Z)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
CID 45028054
(3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one
CID 126125008
(3E)-5-methoxy-6-methyl-3-(pyridin-2-ylmethylidene)-1H-indol-2-one
CID 5473201
(3Z)-3-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1224641
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one (CID 112979013) is (3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one is COc1cc(/C=C2/C(=O)Nc3ccccc32)c(OC)cc1C.
What is the InChIKey of (3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is VHUWUNJBDJTQHL-NTEUORMPSA-N. The full InChI is InChI=1S/C18H17NO3/c1-11-8-17(22-3)12(10-16(11)21-2)9-14-13-6-4-5-7-15(13)19-18(14)20/h4-10H,1-3H3,(H,19,20)/b14-9+.
What are the key properties of (3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one?
(3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 295.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 112979013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).