5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one

C17H10Br2N2O — CID 57043328

IUPAC5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2c(Br)cc(Br)cc2C1=Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H10Br2N2O/c18-10-6-12-13(17(22)21-16(12)14(19)7-10)5-9-8-20-15-4-2-1-3-11(9)15/h1-8,20H,(H,21,22)
InChIKeyIWGCCKQUZYAVDO-UHFFFAOYSA-N
MW418.09 g/mol
LogP5.19
Rot. Bonds1

About 5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one

5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one (PubChem CID 57043328) has the molecular formula C17H10Br2N2O and a molecular weight of 418.09 g/mol. Its IUPAC name is 5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
PubChem CID57043328
Molecular FormulaC17H10Br2N2O
Molecular Weight418.09 g/mol
Exact Mass415.92
IUPAC Name5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2c(Br)cc(Br)cc2C1=Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H10Br2N2O/c18-10-6-12-13(17(22)21-16(12)14(19)7-10)5-9-8-20-15-4-2-1-3-11(9)15/h1-8,20H,(H,21,22)
InChIKeyIWGCCKQUZYAVDO-UHFFFAOYSA-N
XLogP5.19
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.09
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

(3Z)-7-bromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
CID 58923919
(3Z)-5,7-dibromo-3-[(2-fluorophenyl)methylidene]-1H-indol-2-one
CID 26366641
(3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
CID 69454677
(3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one
CID 112979063
(3Z)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1H-indol-2-one
CID 2356796
5,7-dibromo-3-[(2,3,4-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 57016715
5,7-dibromo-3-(pyridin-3-ylmethylidene)-1H-indol-2-one
CID 57206232
(3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
CID 46901563
(3Z)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
CID 45028054
5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
CID 57220889
5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 57154129
5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one
CID 57096944

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one (CID 57043328) is 5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one is O=C1Nc2c(Br)cc(Br)cc2C1=Cc1c[nH]c2ccccc12.
What is the InChIKey of 5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one?
The InChIKey is IWGCCKQUZYAVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2N2O/c18-10-6-12-13(17(22)21-16(12)14(19)7-10)5-9-8-20-15-4-2-1-3-11(9)15/h1-8,20H,(H,21,22).
What are the key properties of 5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one?
5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one has a molecular weight of 418.09 g/mol, XLogP of 5.19, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 57043328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).