3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione

C26H23N7O3 — CID 155532656

IUPAC3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIInChI=1S/C26H23N7O3/c1-31-24-18(5-3-8-28-24)23(30-31)22-21(25(34)29-26(22)35)19-14-33(11-4-10-32-12-9-27-15-32)20-13-16(36-2)6-7-17(19)20/h3,5-9,12-15H,4,10-11H2,1-2H3,(H,29,34,35)
InChIKeyOBHZQTFINGNSFP-UHFFFAOYSA-N
MW481.52 g/mol
LogP2.79
Rot. Bonds7

About 3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione

3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione (PubChem CID 155532656) has the molecular formula C26H23N7O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is 3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
PubChem CID155532656
Molecular FormulaC26H23N7O3
Molecular Weight481.52 g/mol
Exact Mass481.19
IUPAC Name3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIInChI=1S/C26H23N7O3/c1-31-24-18(5-3-8-28-24)23(30-31)22-21(25(34)29-26(22)35)19-14-33(11-4-10-32-12-9-27-15-32)20-13-16(36-2)6-7-17(19)20/h3,5-9,12-15H,4,10-11H2,1-2H3,(H,29,34,35)
InChIKeyOBHZQTFINGNSFP-UHFFFAOYSA-N
XLogP2.79
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-6-methoxyindol-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)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione (CID 155532656) is 3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-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)-6-methoxyindol-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)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione is COc1ccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1.
What is the InChIKey of 3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
The InChIKey is OBHZQTFINGNSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3/c1-31-24-18(5-3-8-28-24)23(30-31)22-21(25(34)29-26(22)35)19-14-33(11-4-10-32-12-9-27-15-32)20-13-16(36-2)6-7-17(19)20/h3,5-9,12-15H,4,10-11H2,1-2H3,(H,29,34,35).
What are the key properties of 3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione has a molecular weight of 481.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 155532656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).