3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one

C31H23BrN2O2 — CID 3405470

IUPAC3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one
SMILESO=C1C(=Cc2cn(CCOc3ccccc3)c3ccc(Br)cc23)c2ccccc2N1c1ccccc1
InChIInChI=1S/C31H23BrN2O2/c32-23-15-16-29-27(20-23)22(21-33(29)17-18-36-25-11-5-2-6-12-25)19-28-26-13-7-8-14-30(26)34(31(28)35)24-9-3-1-4-10-24/h1-16,19-21H,17-18H2
InChIKeyQZHPYUZSOZJYEJ-UHFFFAOYSA-N
MW535.44 g/mol
LogP7.70
Rot. Bonds6

About 3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one

3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one (PubChem CID 3405470) has the molecular formula C31H23BrN2O2 and a molecular weight of 535.44 g/mol. Its IUPAC name is 3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one.

Molecular Properties

Compound Name3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one
PubChem CID3405470
Molecular FormulaC31H23BrN2O2
Molecular Weight535.44 g/mol
Exact Mass534.09
IUPAC Name3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one
SMILESO=C1C(=Cc2cn(CCOc3ccccc3)c3ccc(Br)cc23)c2ccccc2N1c1ccccc1
InChIInChI=1S/C31H23BrN2O2/c32-23-15-16-29-27(20-23)22(21-33(29)17-18-36-25-11-5-2-6-12-25)19-28-26-13-7-8-14-30(26)34(31(28)35)24-9-3-1-4-10-24/h1-16,19-21H,17-18H2
InChIKeyQZHPYUZSOZJYEJ-UHFFFAOYSA-N
XLogP7.70
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.44
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one
CID 3456664
(3E)-3-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one
CID 6526679
5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde
CID 951743
(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 126144339
(3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
CID 155811181
2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126137734
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126146372
(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126155187
5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3709886
(5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124540600
(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126136100
5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1367798

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one?
The IUPAC name of 3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one (CID 3405470) is 3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one.
What is the SMILES notation for 3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one?
The canonical SMILES for 3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one is O=C1C(=Cc2cn(CCOc3ccccc3)c3ccc(Br)cc23)c2ccccc2N1c1ccccc1.
What is the InChIKey of 3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one?
The InChIKey is QZHPYUZSOZJYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrN2O2/c32-23-15-16-29-27(20-23)22(21-33(29)17-18-36-25-11-5-2-6-12-25)19-28-26-13-7-8-14-30(26)34(31(28)35)24-9-3-1-4-10-24/h1-16,19-21H,17-18H2.
What are the key properties of 3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one?
3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one has a molecular weight of 535.44 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one is sourced from PubChem (CID 3405470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).