(3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one

C20H19NO3 — CID 143103457

IUPAC(3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one
SMILESCCO/C(=C1\C(=O)N(C)c2ccc(C(C)=O)cc21)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-4-24-19(14-8-6-5-7-9-14)18-16-12-15(13(2)22)10-11-17(16)21(3)20(18)23/h5-12H,4H2,1-3H3/b19-18-
InChIKeyKXQHBGSSOXZZJK-HNENSFHCSA-N
MW321.38 g/mol
LogP3.77
Rot. Bonds4

About (3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one

(3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one (PubChem CID 143103457) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one
PubChem CID143103457
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one
SMILESCCO/C(=C1\C(=O)N(C)c2ccc(C(C)=O)cc21)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-4-24-19(14-8-6-5-7-9-14)18-16-12-15(13(2)22)10-11-17(16)21(3)20(18)23/h5-12H,4H2,1-3H3/b19-18-
InChIKeyKXQHBGSSOXZZJK-HNENSFHCSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one?
The IUPAC name of (3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one (CID 143103457) is (3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one?
The canonical SMILES for (3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one is CCO/C(=C1\C(=O)N(C)c2ccc(C(C)=O)cc21)c1ccccc1.
What is the InChIKey of (3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one?
The InChIKey is KXQHBGSSOXZZJK-HNENSFHCSA-N. The full InChI is InChI=1S/C20H19NO3/c1-4-24-19(14-8-6-5-7-9-14)18-16-12-15(13(2)22)10-11-17(16)21(3)20(18)23/h5-12H,4H2,1-3H3/b19-18-.
What are the key properties of (3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one?
(3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one has a molecular weight of 321.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 143103457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).