3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride

C20H13Br2ClN2O2 — CID 56667992

IUPAC3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride
SMILESCl.O=C1Nc2ccc(-c3cccnc3)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C20H12Br2N2O2.ClH/c21-16-7-11(8-17(22)19(16)25)6-15-14-9-12(13-2-1-5-23-10-13)3-4-18(14)24-20(15)26;/h1-10,25H,(H,24,26);1H
InChIKeyFIGCSMLMEFLPMM-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.89
Rot. Bonds2

About 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride

3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride (PubChem CID 56667992) has the molecular formula C20H13Br2ClN2O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride
PubChem CID56667992
Molecular FormulaC20H13Br2ClN2O2
Molecular Weight508.60 g/mol
Exact Mass505.90
IUPAC Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride
SMILESCl.O=C1Nc2ccc(-c3cccnc3)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C20H12Br2N2O2.ClH/c21-16-7-11(8-17(22)19(16)25)6-15-14-9-12(13-2-1-5-23-10-13)3-4-18(14)24-20(15)26;/h1-10,25H,(H,24,26);1H
InChIKeyFIGCSMLMEFLPMM-UHFFFAOYSA-N
XLogP5.89
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.89
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-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
CID 54457732
(3E)-3-[(3-pyridin-3-ylphenyl)methylidene]-1H-indol-2-one
CID 166225937
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one
CID 54524274
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
(3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 87889913
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
CID 72608342
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one
CID 54458166
3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
CID 72608334
(3E)-3-[(2-chlorophenyl)methylidene]-6-pyridin-3-yl-1H-indol-2-one
CID 58662757
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one
CID 67559789
(3E)-3-[(2-ethylphenyl)methylidene]-6-pyridin-3-yl-1H-indol-2-one
CID 58662755

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride?
The IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride (CID 56667992) is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride.
What is the SMILES notation for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride?
The canonical SMILES for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride is Cl.O=C1Nc2ccc(-c3cccnc3)cc2C1=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride?
The InChIKey is FIGCSMLMEFLPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2N2O2.ClH/c21-16-7-11(8-17(22)19(16)25)6-15-14-9-12(13-2-1-5-23-10-13)3-4-18(14)24-20(15)26;/h1-10,25H,(H,24,26);1H.
What are the key properties of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride?
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride has a molecular weight of 508.60 g/mol, XLogP of 5.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride is sourced from PubChem (CID 56667992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).