3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one

C16H11BrClNO2 — CID 5012571

IUPAC3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
SMILESCOc1ccc(Br)cc1C=C1C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C16H11BrClNO2/c1-21-15-5-2-10(17)6-9(15)7-13-12-4-3-11(18)8-14(12)19-16(13)20/h2-8H,1H3,(H,19,20)
InChIKeyIQMUKVHSCWTFKC-UHFFFAOYSA-N
MW364.63 g/mol
LogP4.60
Rot. Bonds2

About 3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one

3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one (PubChem CID 5012571) has the molecular formula C16H11BrClNO2 and a molecular weight of 364.63 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
PubChem CID5012571
Molecular FormulaC16H11BrClNO2
Molecular Weight364.63 g/mol
Exact Mass362.97
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
SMILESCOc1ccc(Br)cc1C=C1C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C16H11BrClNO2/c1-21-15-5-2-10(17)6-9(15)7-13-12-4-3-11(18)8-14(12)19-16(13)20/h2-8H,1H3,(H,19,20)
InChIKeyIQMUKVHSCWTFKC-UHFFFAOYSA-N
XLogP4.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 54.60
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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Related Compounds

6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 4809559
(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 21370163
(3Z)-6-chloro-3-[[5-chloro-2-(methylsulfinylmethoxy)phenyl]methylidene]-1H-indol-2-one
CID 131728300
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 112979126
5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 5147801
6-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 4058783
6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 78212058
3-[(3-bromophenyl)methylidene]-6-chloro-1H-indol-2-one
CID 3925589
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
(3Z)-3-[(3-bromophenyl)methylidene]-6-chloro-1H-indol-2-one
CID 962912
(3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one
CID 21370152

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one (CID 5012571) is 3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one is COc1ccc(Br)cc1C=C1C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one?
The InChIKey is IQMUKVHSCWTFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO2/c1-21-15-5-2-10(17)6-9(15)7-13-12-4-3-11(18)8-14(12)19-16(13)20/h2-8H,1H3,(H,19,20).
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one?
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one has a molecular weight of 364.63 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one is sourced from PubChem (CID 5012571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).