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

C23H17Br2NO3 — CID 126125008

IUPAC(3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H17Br2NO3/c1-28-21-11-15(10-18-17-4-2-3-5-20(17)26-23(18)27)19(25)12-22(21)29-13-14-6-8-16(24)9-7-14/h2-12H,13H2,1H3,(H,26,27)/b18-10-
InChIKeyQKZHFVBOTHRTSM-ZDLGFXPLSA-N
MW515.20 g/mol
LogP6.29
Rot. Bonds5

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

(3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one (PubChem CID 126125008) has the molecular formula C23H17Br2NO3 and a molecular weight of 515.20 g/mol. Its IUPAC name is (3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one
PubChem CID126125008
Molecular FormulaC23H17Br2NO3
Molecular Weight515.20 g/mol
Exact Mass512.96
IUPAC Name(3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H17Br2NO3/c1-28-21-11-15(10-18-17-4-2-3-5-20(17)26-23(18)27)19(25)12-22(21)29-13-14-6-8-16(24)9-7-14/h2-12H,13H2,1H3,(H,26,27)/b18-10-
InChIKeyQKZHFVBOTHRTSM-ZDLGFXPLSA-N
XLogP6.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.20
LogP ≤ 56.29
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

3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 4569267
(5E)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126053106
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 98095853
(5E)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601665
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
2-[5-bromo-2-ethoxy-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetamide
CID 19578363
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 98095885
(3Z)-3-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1224641
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377687
2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 124541027

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one (CID 126125008) is (3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)cc1OCc1ccc(Br)cc1.
What is the InChIKey of (3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one?
The InChIKey is QKZHFVBOTHRTSM-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H17Br2NO3/c1-28-21-11-15(10-18-17-4-2-3-5-20(17)26-23(18)27)19(25)12-22(21)29-13-14-6-8-16(24)9-7-14/h2-12H,13H2,1H3,(H,26,27)/b18-10-.
What are the key properties of (3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one?
(3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one has a molecular weight of 515.20 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 126125008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).