(3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one

C15H14BrN3O — CID 175006937

IUPAC(3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCC(c1ccc(Br)nc1)[C@]1(C)C(=O)Nc2ncccc21
InChIInChI=1S/C15H14BrN3O/c1-9(10-5-6-12(16)18-8-10)15(2)11-4-3-7-17-13(11)19-14(15)20/h3-9H,1-2H3,(H,17,19,20)/t9?,15-/m0/s1
InChIKeyOBTVIVUSODKKIY-POGJTHQKSA-N
MW332.20 g/mol
LogP3.25
Rot. Bonds2

About (3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one

(3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 175006937) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is (3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID175006937
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name(3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCC(c1ccc(Br)nc1)[C@]1(C)C(=O)Nc2ncccc21
InChIInChI=1S/C15H14BrN3O/c1-9(10-5-6-12(16)18-8-10)15(2)11-4-3-7-17-13(11)19-14(15)20/h3-9H,1-2H3,(H,17,19,20)/t9?,15-/m0/s1
InChIKeyOBTVIVUSODKKIY-POGJTHQKSA-N
XLogP3.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one (CID 175006937) is (3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one is CC(c1ccc(Br)nc1)[C@]1(C)C(=O)Nc2ncccc21.
What is the InChIKey of (3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is OBTVIVUSODKKIY-POGJTHQKSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-9(10-5-6-12(16)18-8-10)15(2)11-4-3-7-17-13(11)19-14(15)20/h3-9H,1-2H3,(H,17,19,20)/t9?,15-/m0/s1.
What are the key properties of (3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one?
(3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 332.20 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(6-bromo-3-pyridinyl)ethyl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 175006937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).