4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one

C18H17N3O2 — CID 166365379

IUPAC4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1ccc(-c2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C18H17N3O2/c22-11-12-7-17(23)21(10-12)16-3-1-13(2-4-16)15-8-14-5-6-19-18(14)20-9-15/h1-6,8-9,12,22H,7,10-11H2,(H,19,20)
InChIKeyJNOUSMFRKXBKCT-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.58
Rot. Bonds3

About 4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one

4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one (PubChem CID 166365379) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one
PubChem CID166365379
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1ccc(-c2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C18H17N3O2/c22-11-12-7-17(23)21(10-12)16-3-1-13(2-4-16)15-8-14-5-6-19-18(14)20-9-15/h1-6,8-9,12,22H,7,10-11H2,(H,19,20)
InChIKeyJNOUSMFRKXBKCT-UHFFFAOYSA-N
XLogP2.58
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one (CID 166365379) is 4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one is O=C1CC(CO)CN1c1ccc(-c2cnc3[nH]ccc3c2)cc1.
What is the InChIKey of 4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one?
The InChIKey is JNOUSMFRKXBKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c22-11-12-7-17(23)21(10-12)16-3-1-13(2-4-16)15-8-14-5-6-19-18(14)20-9-15/h1-6,8-9,12,22H,7,10-11H2,(H,19,20).
What are the key properties of 4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one?
4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one has a molecular weight of 307.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 166365379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).