(3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one

C27H24BrNO5 — CID 127029913

IUPAC(3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
SMILESC=C(c1ccc(OC)c(/C=C2/C(=O)Nc3cc(Br)ccc32)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H24BrNO5/c1-15(17-12-24(32-3)26(34-5)25(13-17)33-4)16-6-9-23(31-2)18(10-16)11-21-20-8-7-19(28)14-22(20)29-27(21)30/h6-14H,1H2,2-5H3,(H,29,30)/b21-11+
InChIKeyZWWQLQFBDRFHQP-SRZZPIQSSA-N
MW522.40 g/mol
LogP6.04
Rot. Bonds7

About (3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one

(3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one (PubChem CID 127029913) has the molecular formula C27H24BrNO5 and a molecular weight of 522.40 g/mol. Its IUPAC name is (3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
PubChem CID127029913
Molecular FormulaC27H24BrNO5
Molecular Weight522.40 g/mol
Exact Mass521.08
IUPAC Name(3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
SMILESC=C(c1ccc(OC)c(/C=C2/C(=O)Nc3cc(Br)ccc32)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H24BrNO5/c1-15(17-12-24(32-3)26(34-5)25(13-17)33-4)16-6-9-23(31-2)18(10-16)11-21-20-8-7-19(28)14-22(20)29-27(21)30/h6-14H,1H2,2-5H3,(H,29,30)/b21-11+
InChIKeyZWWQLQFBDRFHQP-SRZZPIQSSA-N
XLogP6.04
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 6075235
(3Z)-5-methoxy-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6279389
(3E)-5-methoxy-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 16215850
(3E)-5-methoxy-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
CID 127031469
(3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
CID 127031470
(3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one
CID 127032363
(3E)-5-methoxy-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one
CID 127033588
N-[4-(4-Bromobenzamido)phenyl]-3,4,5-trimethoxybenzamide
CID 15991063
N-{[1-(3-Methylbenzoyl)-2,3-dihydro-1H-indol-5-YL]methyl}-3-(3,4,5-trimethoxyphenyl)propanamide
CID 16033351
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 964102
(3E)-1-phenyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one
CID 44417681
(3E)-5-fluoro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 44417687

Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one (CID 127029913) is (3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one is C=C(c1ccc(OC)c(/C=C2/C(=O)Nc3cc(Br)ccc32)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is ZWWQLQFBDRFHQP-SRZZPIQSSA-N. The full InChI is InChI=1S/C27H24BrNO5/c1-15(17-12-24(32-3)26(34-5)25(13-17)33-4)16-6-9-23(31-2)18(10-16)11-21-20-8-7-19(28)14-22(20)29-27(21)30/h6-14H,1H2,2-5H3,(H,29,30)/b21-11+.
What are the key properties of (3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
(3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 522.40 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 127029913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).