3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one

C17H13BrClNO3 — CID 4815875

IUPAC3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
SMILESCOc1cc(Br)c(C=C2C(=O)Nc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C17H13BrClNO3/c1-22-15-6-9(13(18)8-16(15)23-2)5-12-11-7-10(19)3-4-14(11)20-17(12)21/h3-8H,1-2H3,(H,20,21)
InChIKeyAGLXJANXLRMNGK-UHFFFAOYSA-N
MW394.65 g/mol
LogP4.61
Rot. Bonds3

About 3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one

3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one (PubChem CID 4815875) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one.

Molecular Properties

Compound Name3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
PubChem CID4815875
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
SMILESCOc1cc(Br)c(C=C2C(=O)Nc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C17H13BrClNO3/c1-22-15-6-9(13(18)8-16(15)23-2)5-12-11-7-10(19)3-4-14(11)20-17(12)21/h3-8H,1-2H3,(H,20,21)
InChIKeyAGLXJANXLRMNGK-UHFFFAOYSA-N
XLogP4.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.61
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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Related Compounds

(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 21370163
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 112979126
3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 4569267
(3E)-3-[(4-bromo-2-fluorophenyl)methylidene]-5-chloro-1H-indol-2-one
CID 7947107
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 5012571
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
(3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126104629
(3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one
CID 126125008
5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
CID 3943244
5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 5147801
5-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 3967749

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one (CID 4815875) is 3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one.
What is the SMILES notation for 3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The canonical SMILES for 3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one is COc1cc(Br)c(C=C2C(=O)Nc3ccc(Cl)cc32)cc1OC.
What is the InChIKey of 3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The InChIKey is AGLXJANXLRMNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c1-22-15-6-9(13(18)8-16(15)23-2)5-12-11-7-10(19)3-4-14(11)20-17(12)21/h3-8H,1-2H3,(H,20,21).
What are the key properties of 3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one has a molecular weight of 394.65 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one is sourced from PubChem (CID 4815875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).