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

C26H23N7O2 — CID 155533635

IUPAC3-[1-(4-imidazol-1-ylbutyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCn1nc(C2=C(c3cn(CCCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIInChI=1S/C26H23N7O2/c1-31-24-18(8-6-10-28-24)23(30-31)22-21(25(34)29-26(22)35)19-15-33(20-9-3-2-7-17(19)20)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)
InChIKeyYHEHKOSITGHQGZ-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.17
Rot. Bonds7

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

3-[1-(4-imidazol-1-ylbutyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione (PubChem CID 155533635) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-[1-(4-imidazol-1-ylbutyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(4-imidazol-1-ylbutyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
PubChem CID155533635
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name3-[1-(4-imidazol-1-ylbutyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCn1nc(C2=C(c3cn(CCCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIInChI=1S/C26H23N7O2/c1-31-24-18(8-6-10-28-24)23(30-31)22-21(25(34)29-26(22)35)19-15-33(20-9-3-2-7-17(19)20)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)
InChIKeyYHEHKOSITGHQGZ-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)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(4-imidazol-1-ylbutyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione (CID 155533635) is 3-[1-(4-imidazol-1-ylbutyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(4-imidazol-1-ylbutyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(4-imidazol-1-ylbutyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione is Cn1nc(C2=C(c3cn(CCCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21.
What is the InChIKey of 3-[1-(4-imidazol-1-ylbutyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
The InChIKey is YHEHKOSITGHQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-31-24-18(8-6-10-28-24)23(30-31)22-21(25(34)29-26(22)35)19-15-33(20-9-3-2-7-17(19)20)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)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
3-[1-(4-imidazol-1-ylbutyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-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)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 155533635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).