(3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one

C16H9Br2NO3 — CID 26366473

IUPAC(3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H9Br2NO3/c17-9-1-2-13-10(5-9)11(16(20)19-13)3-8-4-14-15(6-12(8)18)22-7-21-14/h1-6H,7H2,(H,19,20)/b11-3-
InChIKeyKONXWPINUVHQTG-JYOAFUTRSA-N
MW423.06 g/mol
LogP4.43
Rot. Bonds1

About (3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one (PubChem CID 26366473) has the molecular formula C16H9Br2NO3 and a molecular weight of 423.06 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one
PubChem CID26366473
Molecular FormulaC16H9Br2NO3
Molecular Weight423.06 g/mol
Exact Mass420.89
IUPAC Name(3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H9Br2NO3/c17-9-1-2-13-10(5-9)11(16(20)19-13)3-8-4-14-15(6-12(8)18)22-7-21-14/h1-6H,7H2,(H,19,20)/b11-3-
InChIKeyKONXWPINUVHQTG-JYOAFUTRSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.06
LogP ≤ 54.43
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

(3Z)-5-bromo-3-[(2-chlorophenyl)methylidene]-1H-indol-2-one
CID 46504697
5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 5147801
(3Z)-5-bromo-3-(furan-2-ylmethylidene)-1H-indol-2-one
CID 46504701
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
(3E)-3-[(4-bromo-2-fluorophenyl)methylidene]-5-chloro-1H-indol-2-one
CID 7947107
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362767
5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 2924192
(3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 1020382
(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 46504696
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
CID 964069
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one (CID 26366473) is (3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(Br)cc2/C1=C/c1cc2c(cc1Br)OCO2.
What is the InChIKey of (3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one?
The InChIKey is KONXWPINUVHQTG-JYOAFUTRSA-N. The full InChI is InChI=1S/C16H9Br2NO3/c17-9-1-2-13-10(5-9)11(16(20)19-13)3-8-4-14-15(6-12(8)18)22-7-21-14/h1-6H,7H2,(H,19,20)/b11-3-.
What are the key properties of (3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one has a molecular weight of 423.06 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 26366473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).