5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one

C19H16Br3NO2 — CID 56984207

IUPAC5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESCC(C)(C)c1cc(C=C2C(=O)Nc3c(Br)cc(Br)cc32)cc(Br)c1O
InChIInChI=1S/C19H16Br3NO2/c1-19(2,3)13-5-9(6-15(22)17(13)24)4-12-11-7-10(20)8-14(21)16(11)23-18(12)25/h4-8,24H,1-3H3,(H,23,25)
InChIKeyACNOBLIZHSCWJK-UHFFFAOYSA-N
MW530.05 g/mol
LogP6.47
Rot. Bonds1

About 5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one

5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 56984207) has the molecular formula C19H16Br3NO2 and a molecular weight of 530.05 g/mol. Its IUPAC name is 5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
PubChem CID56984207
Molecular FormulaC19H16Br3NO2
Molecular Weight530.05 g/mol
Exact Mass526.87
IUPAC Name5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESCC(C)(C)c1cc(C=C2C(=O)Nc3c(Br)cc(Br)cc32)cc(Br)c1O
InChIInChI=1S/C19H16Br3NO2/c1-19(2,3)13-5-9(6-15(22)17(13)24)4-12-11-7-10(20)8-14(21)16(11)23-18(12)25/h4-8,24H,1-3H3,(H,23,25)
InChIKeyACNOBLIZHSCWJK-UHFFFAOYSA-N
XLogP6.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 56.47
H-Bond Donors ≤ 52
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-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one (CID 56984207) is 5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one is CC(C)(C)c1cc(C=C2C(=O)Nc3c(Br)cc(Br)cc32)cc(Br)c1O.
What is the InChIKey of 5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is ACNOBLIZHSCWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br3NO2/c1-19(2,3)13-5-9(6-15(22)17(13)24)4-12-11-7-10(20)8-14(21)16(11)23-18(12)25/h4-8,24H,1-3H3,(H,23,25).
What are the key properties of 5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 530.05 g/mol, XLogP of 6.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 56984207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).