6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one

C23H26BrNO2 — CID 85115768

IUPAC6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESCC(C)(C)c1cc(C=C2C(=O)Nc3cc(Br)ccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26BrNO2/c1-22(2,3)17-10-13(11-18(20(17)26)23(4,5)6)9-16-15-8-7-14(24)12-19(15)25-21(16)27/h7-12,26H,1-6H3,(H,25,27)
InChIKeyUKGAYXCYEVKLGE-UHFFFAOYSA-N
MW428.37 g/mol
LogP6.24
Rot. Bonds1

About 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one

6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 85115768) has the molecular formula C23H26BrNO2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
PubChem CID85115768
Molecular FormulaC23H26BrNO2
Molecular Weight428.37 g/mol
Exact Mass427.11
IUPAC Name6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESCC(C)(C)c1cc(C=C2C(=O)Nc3cc(Br)ccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26BrNO2/c1-22(2,3)17-10-13(11-18(20(17)26)23(4,5)6)9-16-15-8-7-14(24)12-19(15)25-21(16)27/h7-12,26H,1-6H3,(H,25,27)
InChIKeyUKGAYXCYEVKLGE-UHFFFAOYSA-N
XLogP6.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 56.24
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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Related Compounds

5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 56984207
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
(3E)-6-chloro-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 72710618
1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6791254
6-bromo-3-(selenophen-2-ylmethylidene)-1H-indol-2-one
CID 74943437
3-[(3,5-dibromophenyl)methylidene]-1H-indol-2-one
CID 75299455
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 69304942
5-bromo-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 4569324
3-[(3-bromophenyl)methylidene]-6-chloro-1H-indol-2-one
CID 3925589
(3Z)-3-[(3-bromophenyl)methylidene]-6-chloro-1H-indol-2-one
CID 962912
(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126107167

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one (CID 85115768) is 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one is CC(C)(C)c1cc(C=C2C(=O)Nc3cc(Br)ccc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is UKGAYXCYEVKLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO2/c1-22(2,3)17-10-13(11-18(20(17)26)23(4,5)6)9-16-15-8-7-14(24)12-19(15)25-21(16)27/h7-12,26H,1-6H3,(H,25,27).
What are the key properties of 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 428.37 g/mol, XLogP of 6.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 85115768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).