(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one

C23H18BrNO3 — CID 1020391

IUPAC(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCc1ccccc1
InChIInChI=1S/C23H18BrNO3/c1-27-22-12-16(7-10-21(22)28-14-15-5-3-2-4-6-15)11-19-18-13-17(24)8-9-20(18)25-23(19)26/h2-13H,14H2,1H3,(H,25,26)/b19-11-
InChIKeySHKNYOUQAKUGJB-ODLFYWEKSA-N
MW436.31 g/mol
LogP5.53
Rot. Bonds5

About (3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 1020391) has the molecular formula C23H18BrNO3 and a molecular weight of 436.31 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID1020391
Molecular FormulaC23H18BrNO3
Molecular Weight436.31 g/mol
Exact Mass435.05
IUPAC Name(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCc1ccccc1
InChIInChI=1S/C23H18BrNO3/c1-27-22-12-16(7-10-21(22)28-14-15-5-3-2-4-6-15)11-19-18-13-17(24)8-9-20(18)25-23(19)26/h2-13H,14H2,1H3,(H,25,26)/b19-11-
InChIKeySHKNYOUQAKUGJB-ODLFYWEKSA-N
XLogP5.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.53
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-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4053161
5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene
CID 70252141
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5499230
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
(4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1329914
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
(3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
CID 127048604
5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 5147801
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 37346306

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one (CID 1020391) is (3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCc1ccccc1.
What is the InChIKey of (3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is SHKNYOUQAKUGJB-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H18BrNO3/c1-27-22-12-16(7-10-21(22)28-14-15-5-3-2-4-6-15)11-19-18-13-17(24)8-9-20(18)25-23(19)26/h2-13H,14H2,1H3,(H,25,26)/b19-11-.
What are the key properties of (3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 436.31 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 1020391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).