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

C17H14BrNO3 — CID 1020381

IUPAC(3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cccc(/C=C2\C(=O)Nc3ccc(Br)cc32)c1OC
InChIInChI=1S/C17H14BrNO3/c1-21-15-5-3-4-10(16(15)22-2)8-13-12-9-11(18)6-7-14(12)19-17(13)20/h3-9H,1-2H3,(H,19,20)/b13-8-
InChIKeyXYHKVELHISMVNR-JYRVWZFOSA-N
MW360.21 g/mol
LogP3.96
Rot. Bonds3

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

(3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 1020381) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID1020381
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name(3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cccc(/C=C2\C(=O)Nc3ccc(Br)cc32)c1OC
InChIInChI=1S/C17H14BrNO3/c1-21-15-5-3-4-10(16(15)22-2)8-13-12-9-11(18)6-7-14(12)19-17(13)20/h3-9H,1-2H3,(H,19,20)/b13-8-
InChIKeyXYHKVELHISMVNR-JYRVWZFOSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one (CID 1020381) is (3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one is COc1cccc(/C=C2\C(=O)Nc3ccc(Br)cc32)c1OC.
What is the InChIKey of (3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is XYHKVELHISMVNR-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-21-15-5-3-4-10(16(15)22-2)8-13-12-9-11(18)6-7-14(12)19-17(13)20/h3-9H,1-2H3,(H,19,20)/b13-8-.
What are the key properties of (3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 360.21 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 1020381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).