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

C18H18N4O — CID 167950434

IUPAC5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one
SMILESO=C1CCC(c2cccc(NCc3ccnc4[nH]ccc34)c2)N1
InChIInChI=1S/C18H18N4O/c23-17-5-4-16(22-17)12-2-1-3-14(10-12)21-11-13-6-8-19-18-15(13)7-9-20-18/h1-3,6-10,16,21H,4-5,11H2,(H,19,20)(H,22,23)
InChIKeyUFSWLWABCMSEIB-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.13
Rot. Bonds4

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

5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one (PubChem CID 167950434) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one
PubChem CID167950434
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one
SMILESO=C1CCC(c2cccc(NCc3ccnc4[nH]ccc34)c2)N1
InChIInChI=1S/C18H18N4O/c23-17-5-4-16(22-17)12-2-1-3-14(10-12)21-11-13-6-8-19-18-15(13)7-9-20-18/h1-3,6-10,16,21H,4-5,11H2,(H,19,20)(H,22,23)
InChIKeyUFSWLWABCMSEIB-UHFFFAOYSA-N
XLogP3.13
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one?
The IUPAC name of 5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one (CID 167950434) is 5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one?
The canonical SMILES for 5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one is O=C1CCC(c2cccc(NCc3ccnc4[nH]ccc34)c2)N1.
What is the InChIKey of 5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one?
The InChIKey is UFSWLWABCMSEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c23-17-5-4-16(22-17)12-2-1-3-14(10-12)21-11-13-6-8-19-18-15(13)7-9-20-18/h1-3,6-10,16,21H,4-5,11H2,(H,19,20)(H,22,23).
What are the key properties of 5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one?
5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one has a molecular weight of 306.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 167950434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).