3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione

C25H22N6O2 — CID 53474009

IUPAC3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nc(N4CCNCC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C25H22N6O2/c1-30-14-17(15-6-3-5-9-19(15)30)20-21(24(33)29-23(20)32)22-16-7-2-4-8-18(16)27-25(28-22)31-12-10-26-11-13-31/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
InChIKeyURLJNGHIJZMXTK-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.10
Rot. Bonds3

About 3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione

3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione (PubChem CID 53474009) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione
PubChem CID53474009
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nc(N4CCNCC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C25H22N6O2/c1-30-14-17(15-6-3-5-9-19(15)30)20-21(24(33)29-23(20)32)22-16-7-2-4-8-18(16)27-25(28-22)31-12-10-26-11-13-31/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
InChIKeyURLJNGHIJZMXTK-UHFFFAOYSA-N
XLogP2.10
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
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-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione (CID 53474009) is 3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3nc(N4CCNCC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione?
The InChIKey is URLJNGHIJZMXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-30-14-17(15-6-3-5-9-19(15)30)20-21(24(33)29-23(20)32)22-16-7-2-4-8-18(16)27-25(28-22)31-12-10-26-11-13-31/h2-9,14,26H,10-13H2,1H3,(H,29,32,33).
What are the key properties of 3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione?
3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione has a molecular weight of 438.49 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 53474009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).