5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene

C35H28BrNO3 — CID 70252141

IUPAC5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene
SMILESCOc1ccc(C=C2C(=O)Nc3ccc(Br)cc32)cc1-c1ccccc1.COc1ccccc1-c1ccccc1
InChIInChI=1S/C22H16BrNO2.C13H12O/c1-26-21-10-7-14(11-17(21)15-5-3-2-4-6-15)12-19-18-13-16(23)8-9-20(18)24-22(19)25;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-13H,1H3,(H,24,25);2-10H,1H3
InChIKeySNSDKFFYNZHXEQ-UHFFFAOYSA-N
MW590.52 g/mol
LogP8.98
Rot. Bonds5

About 5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene

5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene (PubChem CID 70252141) has the molecular formula C35H28BrNO3 and a molecular weight of 590.52 g/mol. Its IUPAC name is 5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene.

Molecular Properties

Compound Name5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene
PubChem CID70252141
Molecular FormulaC35H28BrNO3
Molecular Weight590.52 g/mol
Exact Mass589.13
IUPAC Name5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene
SMILESCOc1ccc(C=C2C(=O)Nc3ccc(Br)cc32)cc1-c1ccccc1.COc1ccccc1-c1ccccc1
InChIInChI=1S/C22H16BrNO2.C13H12O/c1-26-21-10-7-14(11-17(21)15-5-3-2-4-6-15)12-19-18-13-16(23)8-9-20(18)24-22(19)25;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-13H,1H3,(H,24,25);2-10H,1H3
InChIKeySNSDKFFYNZHXEQ-UHFFFAOYSA-N
XLogP8.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 58.98
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

(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 5147801
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4053161
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
3-[(4-methoxy-3-phenylphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 54410054
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
N-[3-[2-methoxy-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenyl]phenyl]acetamide
CID 22500237
(3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
CID 127048604
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
5-bromo-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 4569324
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene?
The IUPAC name of 5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene (CID 70252141) is 5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene.
What is the SMILES notation for 5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene?
The canonical SMILES for 5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene is COc1ccc(C=C2C(=O)Nc3ccc(Br)cc32)cc1-c1ccccc1.COc1ccccc1-c1ccccc1.
What is the InChIKey of 5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene?
The InChIKey is SNSDKFFYNZHXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO2.C13H12O/c1-26-21-10-7-14(11-17(21)15-5-3-2-4-6-15)12-19-18-13-16(23)8-9-20(18)24-22(19)25;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-13H,1H3,(H,24,25);2-10H,1H3.
What are the key properties of 5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene?
5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene has a molecular weight of 590.52 g/mol, XLogP of 8.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene is sourced from PubChem (CID 70252141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).