(3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C18H13BrF3NO3 — CID 21373986

IUPAC(3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCOc1cc(OC)c(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Br
InChIInChI=1S/C18H13BrF3NO3/c1-25-15-8-16(26-2)13(19)6-9(15)5-12-11-4-3-10(18(20,21)22)7-14(11)23-17(12)24/h3-8H,1-2H3,(H,23,24)/b12-5+
InChIKeyLEUNJFJRSUOYHE-LFYBBSHMSA-N
MW428.20 g/mol
LogP4.98
Rot. Bonds3

About (3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21373986) has the molecular formula C18H13BrF3NO3 and a molecular weight of 428.20 g/mol. Its IUPAC name is (3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID21373986
Molecular FormulaC18H13BrF3NO3
Molecular Weight428.20 g/mol
Exact Mass427.00
IUPAC Name(3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCOc1cc(OC)c(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Br
InChIInChI=1S/C18H13BrF3NO3/c1-25-15-8-16(26-2)13(19)6-9(15)5-12-11-4-3-10(18(20,21)22)7-14(11)23-17(12)24/h3-8H,1-2H3,(H,23,24)/b12-5+
InChIKeyLEUNJFJRSUOYHE-LFYBBSHMSA-N
XLogP4.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 54.98
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

IC261
CID 5288600
3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3674
(3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 5353678
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 722626
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-6-fluoro-1H-indol-2-one
CID 90643708
(3E)-3-[(2,6-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 44582484
(3Z)-3-(2,4-dimethoxybenzylidene)-3H-indol-2-ol
CID 722628
(3Z)-3-[(3-bromo-5-tert-butyl-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 44321301
3-bromo-N-(3-((e)-3-(3-bromo-2,4,6-trimethoxyphenyl)acryloyl)phenyl)benzamide
CID 71477051
N-(3-((e)-3-(3-bromo-2,4,6-trimethoxyphenyl)acryloyl)phenyl)-3-methylbenzamide
CID 71477053
N-(3-((e)-3-(3-bromo-2,4,6-trimethoxyphenyl)acryloyl)phenyl)-4-fluorobenzamide
CID 71477205
4-tertbutyl-N-(3-((e)-3-(3-bromo-2,4,6-trimethoxyphenyl)acryloyl)phenyl)benzamide
CID 71477206

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21373986) is (3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is COc1cc(OC)c(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Br.
What is the InChIKey of (3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is LEUNJFJRSUOYHE-LFYBBSHMSA-N. The full InChI is InChI=1S/C18H13BrF3NO3/c1-25-15-8-16(26-2)13(19)6-9(15)5-12-11-4-3-10(18(20,21)22)7-14(11)23-17(12)24/h3-8H,1-2H3,(H,23,24)/b12-5+.
What are the key properties of (3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 428.20 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21373986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).