(3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one

C18H15Br2NO3 — CID 1020417

IUPAC(3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)c(Br)cc1OC
InChIInChI=1S/C18H15Br2NO3/c1-3-24-17-7-10(14(20)9-16(17)23-2)6-13-12-8-11(19)4-5-15(12)21-18(13)22/h4-9H,3H2,1-2H3,(H,21,22)/b13-6-
InChIKeyRCXYODDISVCXLJ-MLPAPPSSSA-N
MW453.13 g/mol
LogP5.11
Rot. Bonds4

About (3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 1020417) has the molecular formula C18H15Br2NO3 and a molecular weight of 453.13 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID1020417
Molecular FormulaC18H15Br2NO3
Molecular Weight453.13 g/mol
Exact Mass450.94
IUPAC Name(3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)c(Br)cc1OC
InChIInChI=1S/C18H15Br2NO3/c1-3-24-17-7-10(14(20)9-16(17)23-2)6-13-12-8-11(19)4-5-15(12)21-18(13)22/h4-9H,3H2,1-2H3,(H,21,22)/b13-6-
InChIKeyRCXYODDISVCXLJ-MLPAPPSSSA-N
XLogP5.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.13
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one (CID 1020417) is (3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one is CCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)c(Br)cc1OC.
What is the InChIKey of (3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is RCXYODDISVCXLJ-MLPAPPSSSA-N. The full InChI is InChI=1S/C18H15Br2NO3/c1-3-24-17-7-10(14(20)9-16(17)23-2)6-13-12-8-11(19)4-5-15(12)21-18(13)22/h4-9H,3H2,1-2H3,(H,21,22)/b13-6-.
What are the key properties of (3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 453.13 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 1020417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).