methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate

C25H25NO7 — CID 67454207

IUPACmethyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate
SMILESCCOC(=O)CCc1cccc(C(OC)=C2C(=O)N(C(C)=O)c3cc(C(=O)OC)ccc32)c1
InChIInChI=1S/C25H25NO7/c1-5-33-21(28)12-9-16-7-6-8-17(13-16)23(31-3)22-19-11-10-18(25(30)32-4)14-20(19)26(15(2)27)24(22)29/h6-8,10-11,13-14H,5,9,12H2,1-4H3
InChIKeyWUPRFEHGMFXNRV-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.38
Rot. Bonds7

About methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate

methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate (PubChem CID 67454207) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate
PubChem CID67454207
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Namemethyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate
SMILESCCOC(=O)CCc1cccc(C(OC)=C2C(=O)N(C(C)=O)c3cc(C(=O)OC)ccc32)c1
InChIInChI=1S/C25H25NO7/c1-5-33-21(28)12-9-16-7-6-8-17(13-16)23(31-3)22-19-11-10-18(25(30)32-4)14-20(19)26(15(2)27)24(22)29/h6-8,10-11,13-14H,5,9,12H2,1-4H3
InChIKeyWUPRFEHGMFXNRV-UHFFFAOYSA-N
XLogP3.38
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate?
The IUPAC name of methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate (CID 67454207) is methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate.
What is the SMILES notation for methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate?
The canonical SMILES for methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate is CCOC(=O)CCc1cccc(C(OC)=C2C(=O)N(C(C)=O)c3cc(C(=O)OC)ccc32)c1.
What is the InChIKey of methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate?
The InChIKey is WUPRFEHGMFXNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7/c1-5-33-21(28)12-9-16-7-6-8-17(13-16)23(31-3)22-19-11-10-18(25(30)32-4)14-20(19)26(15(2)27)24(22)29/h6-8,10-11,13-14H,5,9,12H2,1-4H3.
What are the key properties of methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate?
methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate is sourced from PubChem (CID 67454207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).