(3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one

C21H23NO2 — CID 59044182

IUPAC(3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1cc(C)c(/C=C2\C(=O)Nc3cccc(C)c32)cc1C(C)C
InChIInChI=1S/C21H23NO2/c1-12(2)16-10-15(14(4)9-19(16)24-5)11-17-20-13(3)7-6-8-18(20)22-21(17)23/h6-12H,1-5H3,(H,22,23)/b17-11-
InChIKeyCMEDYTJEQGGWPY-BOPFTXTBSA-N
MW321.42 g/mol
LogP4.93
Rot. Bonds3

About (3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one

(3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 59044182) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID59044182
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1cc(C)c(/C=C2\C(=O)Nc3cccc(C)c32)cc1C(C)C
InChIInChI=1S/C21H23NO2/c1-12(2)16-10-15(14(4)9-19(16)24-5)11-17-20-13(3)7-6-8-18(20)22-21(17)23/h6-12H,1-5H3,(H,22,23)/b17-11-
InChIKeyCMEDYTJEQGGWPY-BOPFTXTBSA-N
XLogP4.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one (CID 59044182) is (3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one is COc1cc(C)c(/C=C2\C(=O)Nc3cccc(C)c32)cc1C(C)C.
What is the InChIKey of (3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is CMEDYTJEQGGWPY-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H23NO2/c1-12(2)16-10-15(14(4)9-19(16)24-5)11-17-20-13(3)7-6-8-18(20)22-21(17)23/h6-12H,1-5H3,(H,22,23)/b17-11-.
What are the key properties of (3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one?
(3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 321.42 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 59044182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).