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

C16H12BrNO3 — CID 6923935

IUPAC(3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1O
InChIInChI=1S/C16H12BrNO3/c1-21-15-5-2-9(7-14(15)19)6-12-11-8-10(17)3-4-13(11)18-16(12)20/h2-8,19H,1H3,(H,18,20)/b12-6-
InChIKeyHNVLUJVVOQZYMT-SDQBBNPISA-N
MW346.18 g/mol
LogP3.66
Rot. Bonds2

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

(3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 6923935) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID6923935
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name(3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1O
InChIInChI=1S/C16H12BrNO3/c1-21-15-5-2-9(7-14(15)19)6-12-11-8-10(17)3-4-13(11)18-16(12)20/h2-8,19H,1H3,(H,18,20)/b12-6-
InChIKeyHNVLUJVVOQZYMT-SDQBBNPISA-N
XLogP3.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.66
H-Bond Donors ≤ 52
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

3-[(4-hydroxy-3-methoxy-5-methylphenyl)methyl]-2,3-dihydro-1H-indol-2-one
CID 16413182
5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1,3-dihydro-2H-indol-2-one
CID 2906697
(Z)-3-(4-hydroxy-3,5-dimethoxybenzylidene)indolin-2-one
CID 2437106
(3Z)-5-bromo-3-(3-chloro-4-hydroxy-5-methoxybenzylidene)-1,3-dihydro-2H-indol-2-one
CID 7769752
(Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(selenophen-2-ylmethylene)indolin-2-one
CID 44184233
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 2437104
(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
(Z)-6-(4-hydroxy-3-methoxyphenyl)-3-((5-methylselenophen-2-yl)methylene)indolin-2-one
CID 49865197
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methyl-1,3-dihydro-2H-indol-2-one
CID 2906737

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one (CID 6923935) is (3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one is COc1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1O.
What is the InChIKey of (3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is HNVLUJVVOQZYMT-SDQBBNPISA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-21-15-5-2-9(7-14(15)19)6-12-11-8-10(17)3-4-13(11)18-16(12)20/h2-8,19H,1H3,(H,18,20)/b12-6-.
What are the key properties of (3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 346.18 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 6923935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).