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

C17H13Br2NO3 — CID 1020400

IUPAC(3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1OC
InChIInChI=1S/C17H13Br2NO3/c1-22-15-7-9(6-13(19)16(15)23-2)5-12-11-8-10(18)3-4-14(11)20-17(12)21/h3-8H,1-2H3,(H,20,21)/b12-5-
InChIKeyDMFNFAMMDAVMRL-XGICHPGQSA-N
MW439.10 g/mol
LogP4.72
Rot. Bonds3

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

(3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 1020400) has the molecular formula C17H13Br2NO3 and a molecular weight of 439.10 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID1020400
Molecular FormulaC17H13Br2NO3
Molecular Weight439.10 g/mol
Exact Mass436.93
IUPAC Name(3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1OC
InChIInChI=1S/C17H13Br2NO3/c1-22-15-7-9(6-13(19)16(15)23-2)5-12-11-8-10(18)3-4-14(11)20-17(12)21/h3-8H,1-2H3,(H,20,21)/b12-5-
InChIKeyDMFNFAMMDAVMRL-XGICHPGQSA-N
XLogP4.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.10
LogP ≤ 54.72
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

(3E)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 947879
(3Z)-5-bromo-3-(3-chloro-4-hydroxy-5-methoxybenzylidene)-1,3-dihydro-2H-indol-2-one
CID 7769752
(3Z)-5-Bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 6075235
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 2331198
6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
CID 4127906
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
(3Z)-5-bromo-3-(3-bromo-4-hydroxy-5-methoxybenzylidene)-1,3-dihydro-2H-indol-2-one
CID 1020385
(3Z)-5-bromo-3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-1H-indol-2-one
CID 1759437
3-[2-(1,3-Benzodioxol-5-yl)-2-oxoethylidene]-5-bromoindolin-2-one
CID 5713372
5-bromo-3-(3,4-dihydroxybenzylidene)-1,3-dihydro-2H-indol-2-one
CID 5735633
(3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,3-dihydro-2H-indol-2-one
CID 6509922
5-Bromo-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1H-indol-2-one
CID 16015325

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one (CID 1020400) is (3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1OC.
What is the InChIKey of (3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is DMFNFAMMDAVMRL-XGICHPGQSA-N. The full InChI is InChI=1S/C17H13Br2NO3/c1-22-15-7-9(6-13(19)16(15)23-2)5-12-11-8-10(18)3-4-14(11)20-17(12)21/h3-8H,1-2H3,(H,20,21)/b12-5-.
What are the key properties of (3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 439.10 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 1020400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).