3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one

C15H10BrClN2O — CID 161081461

IUPAC3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1cc(Br)cc(C=C2C(=O)Nc3nccc(Cl)c32)c1
InChIInChI=1S/C15H10BrClN2O/c1-8-4-9(6-10(16)5-8)7-11-13-12(17)2-3-18-14(13)19-15(11)20/h2-7H,1H3,(H,18,19,20)
InChIKeyJNIHXTMYCHWEMI-UHFFFAOYSA-N
MW349.62 g/mol
LogP4.30
Rot. Bonds1

About 3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one

3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 161081461) has the molecular formula C15H10BrClN2O and a molecular weight of 349.62 g/mol. Its IUPAC name is 3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID161081461
Molecular FormulaC15H10BrClN2O
Molecular Weight349.62 g/mol
Exact Mass347.97
IUPAC Name3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1cc(Br)cc(C=C2C(=O)Nc3nccc(Cl)c32)c1
InChIInChI=1S/C15H10BrClN2O/c1-8-4-9(6-10(16)5-8)7-11-13-12(17)2-3-18-14(13)19-15(11)20/h2-7H,1H3,(H,18,19,20)
InChIKeyJNIHXTMYCHWEMI-UHFFFAOYSA-N
XLogP4.30
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.62
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one (CID 161081461) is 3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one is Cc1cc(Br)cc(C=C2C(=O)Nc3nccc(Cl)c32)c1.
What is the InChIKey of 3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is JNIHXTMYCHWEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O/c1-8-4-9(6-10(16)5-8)7-11-13-12(17)2-3-18-14(13)19-15(11)20/h2-7H,1H3,(H,18,19,20).
What are the key properties of 3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one?
3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 349.62 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methylphenyl)methylidene]-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 161081461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).