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

C28H27N7O2 — CID 141451167

IUPAC3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESCCCCn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIInChI=1S/C28H27N7O2/c1-2-3-15-35-26-20(9-6-11-30-26)25(32-35)24-23(27(36)31-28(24)37)21-17-34(22-10-5-4-8-19(21)22)14-7-13-33-16-12-29-18-33/h4-6,8-12,16-18H,2-3,7,13-15H2,1H3,(H,31,36,37)
InChIKeyUHEHQSWAPGZRHJ-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.04
Rot. Bonds9

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

3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione (PubChem CID 141451167) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
PubChem CID141451167
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESCCCCn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIInChI=1S/C28H27N7O2/c1-2-3-15-35-26-20(9-6-11-30-26)25(32-35)24-23(27(36)31-28(24)37)21-17-34(22-10-5-4-8-19(21)22)14-7-13-33-16-12-29-18-33/h4-6,8-12,16-18H,2-3,7,13-15H2,1H3,(H,31,36,37)
InChIKeyUHEHQSWAPGZRHJ-UHFFFAOYSA-N
XLogP4.04
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione (CID 141451167) is 3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione is CCCCn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21.
What is the InChIKey of 3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The InChIKey is UHEHQSWAPGZRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-2-3-15-35-26-20(9-6-11-30-26)25(32-35)24-23(27(36)31-28(24)37)21-17-34(22-10-5-4-8-19(21)22)14-7-13-33-16-12-29-18-33/h4-6,8-12,16-18H,2-3,7,13-15H2,1H3,(H,31,36,37).
What are the key properties of 3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione has a molecular weight of 493.57 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 141451167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).