3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

C26H24N6O2 — CID 53473922

IUPAC3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
SMILESCN1CCN(c2nc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C26H24N6O2/c1-30-11-13-32(14-12-30)26-27-19-9-5-3-8-17(19)23(28-26)22-21(24(33)29-25(22)34)18-15-31(2)20-10-6-4-7-16(18)20/h3-10,15H,11-14H2,1-2H3,(H,29,33,34)
InChIKeyOWLWQUHZHTVSAN-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.44
Rot. Bonds3

About 3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (PubChem CID 53473922) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
PubChem CID53473922
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
SMILESCN1CCN(c2nc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C26H24N6O2/c1-30-11-13-32(14-12-30)26-27-19-9-5-3-8-17(19)23(28-26)22-21(24(33)29-25(22)34)18-15-31(2)20-10-6-4-7-16(18)20/h3-10,15H,11-14H2,1-2H3,(H,29,33,34)
InChIKeyOWLWQUHZHTVSAN-UHFFFAOYSA-N
XLogP2.44
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (CID 53473922) is 3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione is CN1CCN(c2nc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1.
What is the InChIKey of 3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The InChIKey is OWLWQUHZHTVSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-30-11-13-32(14-12-30)26-27-19-9-5-3-8-17(19)23(28-26)22-21(24(33)29-25(22)34)18-15-31(2)20-10-6-4-7-16(18)20/h3-10,15H,11-14H2,1-2H3,(H,29,33,34).
What are the key properties of 3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione has a molecular weight of 452.52 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione is sourced from PubChem (CID 53473922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).