5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one

C18H15Br2NO2 — CID 57090983

IUPAC5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCCOc1ccccc1C=C1C(=O)Nc2c(Br)cc(Br)c(C)c21
InChIInChI=1S/C18H15Br2NO2/c1-3-23-15-7-5-4-6-11(15)8-12-16-10(2)13(19)9-14(20)17(16)21-18(12)22/h4-9H,3H2,1-2H3,(H,21,22)
InChIKeyDFUVALSNDXZEOB-UHFFFAOYSA-N
MW437.13 g/mol
LogP5.41
Rot. Bonds3

About 5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one

5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57090983) has the molecular formula C18H15Br2NO2 and a molecular weight of 437.13 g/mol. Its IUPAC name is 5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID57090983
Molecular FormulaC18H15Br2NO2
Molecular Weight437.13 g/mol
Exact Mass434.95
IUPAC Name5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCCOc1ccccc1C=C1C(=O)Nc2c(Br)cc(Br)c(C)c21
InChIInChI=1S/C18H15Br2NO2/c1-3-23-15-7-5-4-6-11(15)8-12-16-10(2)13(19)9-14(20)17(16)21-18(12)22/h4-9H,3H2,1-2H3,(H,21,22)
InChIKeyDFUVALSNDXZEOB-UHFFFAOYSA-N
XLogP5.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.13
LogP ≤ 55.41
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 5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one (CID 57090983) is 5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one is CCOc1ccccc1C=C1C(=O)Nc2c(Br)cc(Br)c(C)c21.
What is the InChIKey of 5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is DFUVALSNDXZEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2NO2/c1-3-23-15-7-5-4-6-11(15)8-12-16-10(2)13(19)9-14(20)17(16)21-18(12)22/h4-9H,3H2,1-2H3,(H,21,22).
What are the key properties of 5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 437.13 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57090983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).