3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione

C24H19N5O2 — CID 10364151

IUPAC3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCc3ccccc3)c3ncccc23)=C1c1cncnc1
InChIInChI=1S/C24H19N5O2/c30-23-20(17-12-25-15-26-13-17)21(24(31)28-23)19-14-29(22-18(19)9-4-10-27-22)11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,12-15H,5,8,11H2,(H,28,30,31)
InChIKeyKCQZHTYYOVRAPA-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.03
Rot. Bonds6

About 3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione

3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione (PubChem CID 10364151) has the molecular formula C24H19N5O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione
PubChem CID10364151
Molecular FormulaC24H19N5O2
Molecular Weight409.45 g/mol
Exact Mass409.15
IUPAC Name3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCc3ccccc3)c3ncccc23)=C1c1cncnc1
InChIInChI=1S/C24H19N5O2/c30-23-20(17-12-25-15-26-13-17)21(24(31)28-23)19-14-29(22-18(19)9-4-10-27-22)11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,12-15H,5,8,11H2,(H,28,30,31)
InChIKeyKCQZHTYYOVRAPA-UHFFFAOYSA-N
XLogP3.03
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione (CID 10364151) is 3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCc3ccccc3)c3ncccc23)=C1c1cncnc1.
What is the InChIKey of 3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione?
The InChIKey is KCQZHTYYOVRAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2/c30-23-20(17-12-25-15-26-13-17)21(24(31)28-23)19-14-29(22-18(19)9-4-10-27-22)11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,12-15H,5,8,11H2,(H,28,30,31).
What are the key properties of 3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione?
3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione has a molecular weight of 409.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione is sourced from PubChem (CID 10364151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).