3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione

C23H21N5O3 — CID 10001889

IUPAC3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3cn(CCCO)c4ncccc34)C(=O)NC2=O)c2cccnc21
InChIInChI=1S/C23H21N5O3/c1-2-27-12-16(14-6-3-8-24-20(14)27)18-19(23(31)26-22(18)30)17-13-28(10-5-11-29)21-15(17)7-4-9-25-21/h3-4,6-9,12-13,29H,2,5,10-11H2,1H3,(H,26,30,31)
InChIKeyZBUHFSOGWXBHEF-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.36
Rot. Bonds6

About 3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione

3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione (PubChem CID 10001889) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
PubChem CID10001889
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3cn(CCCO)c4ncccc34)C(=O)NC2=O)c2cccnc21
InChIInChI=1S/C23H21N5O3/c1-2-27-12-16(14-6-3-8-24-20(14)27)18-19(23(31)26-22(18)30)17-13-28(10-5-11-29)21-15(17)7-4-9-25-21/h3-4,6-9,12-13,29H,2,5,10-11H2,1H3,(H,26,30,31)
InChIKeyZBUHFSOGWXBHEF-UHFFFAOYSA-N
XLogP2.36
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione (CID 10001889) is 3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione is CCn1cc(C2=C(c3cn(CCCO)c4ncccc34)C(=O)NC2=O)c2cccnc21.
What is the InChIKey of 3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The InChIKey is ZBUHFSOGWXBHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-2-27-12-16(14-6-3-8-24-20(14)27)18-19(23(31)26-22(18)30)17-13-28(10-5-11-29)21-15(17)7-4-9-25-21/h3-4,6-9,12-13,29H,2,5,10-11H2,1H3,(H,26,30,31).
What are the key properties of 3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione has a molecular weight of 415.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10001889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).