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

C25H21N7O2 — CID 141451182

IUPAC3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIInChI=1S/C25H21N7O2/c1-30-23-17(7-4-9-27-23)22(29-30)21-20(24(33)28-25(21)34)18-14-32(19-8-3-2-6-16(18)19)12-5-11-31-13-10-26-15-31/h2-4,6-10,13-15H,5,11-12H2,1H3,(H,28,33,34)
InChIKeyHLQHDGIQQJCIND-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.78
Rot. Bonds6

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

3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione (PubChem CID 141451182) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
PubChem CID141451182
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIInChI=1S/C25H21N7O2/c1-30-23-17(7-4-9-27-23)22(29-30)21-20(24(33)28-25(21)34)18-14-32(19-8-3-2-6-16(18)19)12-5-11-31-13-10-26-15-31/h2-4,6-10,13-15H,5,11-12H2,1H3,(H,28,33,34)
InChIKeyHLQHDGIQQJCIND-UHFFFAOYSA-N
XLogP2.78
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.78
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-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[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-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione (CID 141451182) is 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[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-methylpyrazolo[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-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione is Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21.
What is the InChIKey of 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
The InChIKey is HLQHDGIQQJCIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-30-23-17(7-4-9-27-23)22(29-30)21-20(24(33)28-25(21)34)18-14-32(19-8-3-2-6-16(18)19)12-5-11-31-13-10-26-15-31/h2-4,6-10,13-15H,5,11-12H2,1H3,(H,28,33,34).
What are the key properties of 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione has a molecular weight of 451.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 141451182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).