3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one

C15H8BrClN2O2 — CID 67957993

IUPAC3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one
SMILESO=C1Nc2cccc(Cl)c2C1=CC(=O)c1cncc(Br)c1
InChIInChI=1S/C15H8BrClN2O2/c16-9-4-8(6-18-7-9)13(20)5-10-14-11(17)2-1-3-12(14)19-15(10)21/h1-7H,(H,19,21)
InChIKeyRJGHTDGCPLRUGJ-UHFFFAOYSA-N
MW363.60 g/mol
LogP3.72
Rot. Bonds2

About 3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one

3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one (PubChem CID 67957993) has the molecular formula C15H8BrClN2O2 and a molecular weight of 363.60 g/mol. Its IUPAC name is 3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one.

Molecular Properties

Compound Name3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one
PubChem CID67957993
Molecular FormulaC15H8BrClN2O2
Molecular Weight363.60 g/mol
Exact Mass361.95
IUPAC Name3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one
SMILESO=C1Nc2cccc(Cl)c2C1=CC(=O)c1cncc(Br)c1
InChIInChI=1S/C15H8BrClN2O2/c16-9-4-8(6-18-7-9)13(20)5-10-14-11(17)2-1-3-12(14)19-15(10)21/h1-7H,(H,19,21)
InChIKeyRJGHTDGCPLRUGJ-UHFFFAOYSA-N
XLogP3.72
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one?
The IUPAC name of 3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one (CID 67957993) is 3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one.
What is the SMILES notation for 3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one?
The canonical SMILES for 3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one is O=C1Nc2cccc(Cl)c2C1=CC(=O)c1cncc(Br)c1.
What is the InChIKey of 3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one?
The InChIKey is RJGHTDGCPLRUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClN2O2/c16-9-4-8(6-18-7-9)13(20)5-10-14-11(17)2-1-3-12(14)19-15(10)21/h1-7H,(H,19,21).
What are the key properties of 3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one?
3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one has a molecular weight of 363.60 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one is sourced from PubChem (CID 67957993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).