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

C16H12BrNO2 — CID 5147801

IUPAC5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccccc1C=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C16H12BrNO2/c1-20-15-5-3-2-4-10(15)8-13-12-9-11(17)6-7-14(12)18-16(13)19/h2-9H,1H3,(H,18,19)
InChIKeyRNSAFAZBKHRUAT-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.95
Rot. Bonds2

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

5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 5147801) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID5147801
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccccc1C=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C16H12BrNO2/c1-20-15-5-3-2-4-10(15)8-13-12-9-11(17)6-7-14(12)18-16(13)19/h2-9H,1H3,(H,18,19)
InChIKeyRNSAFAZBKHRUAT-UHFFFAOYSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.95
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

(3Z)-5-bromo-3-[(2-chlorophenyl)methylidene]-1H-indol-2-one
CID 46504697
5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 56997589
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene
CID 70252141
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 2924192
(3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 1020382
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
(3E)-3-[(2-methoxyphenyl)methylidene]-N-(3-methylphenyl)-2-oxo-1H-indole-5-sulfonamide
CID 25181820
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 5012571
(5Z)-1-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1378037

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one (CID 5147801) is 5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one is COc1ccccc1C=C1C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is RNSAFAZBKHRUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c1-20-15-5-3-2-4-10(15)8-13-12-9-11(17)6-7-14(12)18-16(13)19/h2-9H,1H3,(H,18,19).
What are the key properties of 5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one?
5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 330.18 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 5147801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).