3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione

C31H32N8O3 — CID 72708287

IUPAC3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCn2ccnc2)c2ccccc12
InChIInChI=1S/C31H32N8O3/c40-30-26(24-20-38(25-8-2-1-6-22(24)25)13-4-12-37-15-10-32-21-37)27(31(41)34-30)28-23-7-3-9-33-29(23)39(35-28)14-5-11-36-16-18-42-19-17-36/h1-3,6-10,15,20-21H,4-5,11-14,16-19H2,(H,34,40,41)
InChIKeyBOPFKGWHXAFXQK-UHFFFAOYSA-N
MW564.65 g/mol
LogP2.96
Rot. Bonds10

About 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione

3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione (PubChem CID 72708287) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
PubChem CID72708287
Molecular FormulaC31H32N8O3
Molecular Weight564.65 g/mol
Exact Mass564.26
IUPAC Name3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCn2ccnc2)c2ccccc12
InChIInChI=1S/C31H32N8O3/c40-30-26(24-20-38(25-8-2-1-6-22(24)25)13-4-12-37-15-10-32-21-37)27(31(41)34-30)28-23-7-3-9-33-29(23)39(35-28)14-5-11-36-16-18-42-19-17-36/h1-3,6-10,15,20-21H,4-5,11-14,16-19H2,(H,34,40,41)
InChIKeyBOPFKGWHXAFXQK-UHFFFAOYSA-N
XLogP2.96
TPSA112.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione (CID 72708287) is 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCn2ccnc2)c2ccccc12.
What is the InChIKey of 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione?
The InChIKey is BOPFKGWHXAFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O3/c40-30-26(24-20-38(25-8-2-1-6-22(24)25)13-4-12-37-15-10-32-21-37)27(31(41)34-30)28-23-7-3-9-33-29(23)39(35-28)14-5-11-36-16-18-42-19-17-36/h1-3,6-10,15,20-21H,4-5,11-14,16-19H2,(H,34,40,41).
What are the key properties of 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione?
3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione has a molecular weight of 564.65 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 72708287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).