(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one

C18H17NO2 — CID 112979053

IUPAC(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one
SMILESCCOc1cccc(/C=C2/C(=O)Nc3ccc(C)cc32)c1
InChIInChI=1S/C18H17NO2/c1-3-21-14-6-4-5-13(10-14)11-16-15-9-12(2)7-8-17(15)19-18(16)20/h4-11H,3H2,1-2H3,(H,19,20)/b16-11+
InChIKeySSRFGUNYAHZFER-LFIBNONCSA-N
MW279.34 g/mol
LogP3.89
Rot. Bonds3

About (3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one

(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one (PubChem CID 112979053) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one
PubChem CID112979053
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one
SMILESCCOc1cccc(/C=C2/C(=O)Nc3ccc(C)cc32)c1
InChIInChI=1S/C18H17NO2/c1-3-21-14-6-4-5-13(10-14)11-16-15-9-12(2)7-8-17(15)19-18(16)20/h4-11H,3H2,1-2H3,(H,19,20)/b16-11+
InChIKeySSRFGUNYAHZFER-LFIBNONCSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57187568
(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146
5-fluoro-3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylidene]-1H-indol-2-one
CID 141375492
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one
CID 136894136
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049
(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one
CID 22500209
5-ethoxy-3-[(2-ethyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one
CID 78015992
3-[(4-ethoxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 936230
3-benzylidene-6-methyl-1H-indol-2-one
CID 71248660

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one?
The IUPAC name of (3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one (CID 112979053) is (3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one is CCOc1cccc(/C=C2/C(=O)Nc3ccc(C)cc32)c1.
What is the InChIKey of (3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one?
The InChIKey is SSRFGUNYAHZFER-LFIBNONCSA-N. The full InChI is InChI=1S/C18H17NO2/c1-3-21-14-6-4-5-13(10-14)11-16-15-9-12(2)7-8-17(15)19-18(16)20/h4-11H,3H2,1-2H3,(H,19,20)/b16-11+.
What are the key properties of (3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one?
(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one has a molecular weight of 279.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one is sourced from PubChem (CID 112979053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).