3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C26H23N7O2 — CID 45268307

IUPAC3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C26H23N7O2/c1-31-15-19(17-7-2-3-9-20(17)31)21-22(26(35)29-25(21)34)23-18-8-6-10-28-24(18)33(30-23)13-5-4-12-32-14-11-27-16-32/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,34,35)
InChIKeyGTZKVOVHHDOCAP-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.17
Rot. Bonds7

About 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 45268307) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID45268307
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C26H23N7O2/c1-31-15-19(17-7-2-3-9-20(17)31)21-22(26(35)29-25(21)34)23-18-8-6-10-28-24(18)33(30-23)13-5-4-12-32-14-11-27-16-32/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,34,35)
InChIKeyGTZKVOVHHDOCAP-UHFFFAOYSA-N
XLogP3.17
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 45268307) is 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is GTZKVOVHHDOCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-31-15-19(17-7-2-3-9-20(17)31)21-22(26(35)29-25(21)34)23-18-8-6-10-28-24(18)33(30-23)13-5-4-12-32-14-11-27-16-32/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,34,35).
What are the key properties of 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 465.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 45268307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).