4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C24H14BrF3N2O3 — CID 156695706

IUPAC4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2C(=O)Nc3ccc(Br)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C24H14BrF3N2O3/c1-32-22-10-13(8-17-16-11-15(25)4-5-19(16)30-23(17)31)2-7-21(22)33-20-6-3-14(12-29)9-18(20)24(26,27)28/h2-11H,1H3,(H,30,31)
InChIKeyFAQXAIJOJMKPGR-UHFFFAOYSA-N
MW515.29 g/mol
LogP6.63
Rot. Bonds4

About 4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695706) has the molecular formula C24H14BrF3N2O3 and a molecular weight of 515.29 g/mol. Its IUPAC name is 4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695706
Molecular FormulaC24H14BrF3N2O3
Molecular Weight515.29 g/mol
Exact Mass514.01
IUPAC Name4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2C(=O)Nc3ccc(Br)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C24H14BrF3N2O3/c1-32-22-10-13(8-17-16-11-15(25)4-5-19(16)30-23(17)31)2-7-21(22)33-20-6-3-14(12-29)9-18(20)24(26,27)28/h2-11H,1H3,(H,30,31)
InChIKeyFAQXAIJOJMKPGR-UHFFFAOYSA-N
XLogP6.63
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.29
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020400
5-Bromo-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1H-indol-2-one
CID 16015325
5-bromo-3-(2-ethoxy-3-methoxybenzyl)-1,3-dihydro-2H-indol-2-one
CID 16015348
(3E)-5-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
CID 127031473
(3E)-5-bromo-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one
CID 127032667
(3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 703622
(3Z)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 1020383
(3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one
CID 155536803
5-bromo-3-(2,3-dimethoxybenzylidene)-1,3-dihydro-2H-indol-2-one
CID 1020381
(3Z)-5-bromo-3-[(2,3,4-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020389
(3Z)-5-bromo-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 1020417
5-bromo-3-(3-hydroxy-4-methoxybenzylidene)-1,3-dihydro-2H-indol-2-one
CID 6923935

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695706) is 4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(C=C2C(=O)Nc3ccc(Br)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is FAQXAIJOJMKPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrF3N2O3/c1-32-22-10-13(8-17-16-11-15(25)4-5-19(16)30-23(17)31)2-7-21(22)33-20-6-3-14(12-29)9-18(20)24(26,27)28/h2-11H,1H3,(H,30,31).
What are the key properties of 4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 515.29 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).