3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one

C18H20N2O — CID 14739526

IUPAC3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one
SMILESCCCCC1(C)C(=O)N(c2ccccc2)c2ncccc21
InChIInChI=1S/C18H20N2O/c1-3-4-12-18(2)15-11-8-13-19-16(15)20(17(18)21)14-9-6-5-7-10-14/h5-11,13H,3-4,12H2,1-2H3
InChIKeyJLYAGFAKNXJYBJ-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.21
Rot. Bonds4

About 3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one

3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one (PubChem CID 14739526) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one
PubChem CID14739526
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one
SMILESCCCCC1(C)C(=O)N(c2ccccc2)c2ncccc21
InChIInChI=1S/C18H20N2O/c1-3-4-12-18(2)15-11-8-13-19-16(15)20(17(18)21)14-9-6-5-7-10-14/h5-11,13H,3-4,12H2,1-2H3
InChIKeyJLYAGFAKNXJYBJ-UHFFFAOYSA-N
XLogP4.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one (CID 14739526) is 3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one is CCCCC1(C)C(=O)N(c2ccccc2)c2ncccc21.
What is the InChIKey of 3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one?
The InChIKey is JLYAGFAKNXJYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-3-4-12-18(2)15-11-8-13-19-16(15)20(17(18)21)14-9-6-5-7-10-14/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one?
3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one has a molecular weight of 280.37 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-methyl-1-phenylpyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 14739526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).