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

C26H24N6O2 — CID 53473746

IUPAC3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
SMILESCc1cccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c12
InChIInChI=1S/C26H24N6O2/c1-15-6-5-9-19-20(15)23(29-26(28-19)32-12-10-31(2)11-13-32)22-21(24(33)30-25(22)34)17-14-27-18-8-4-3-7-16(17)18/h3-9,14,27H,10-13H2,1-2H3,(H,30,33,34)
InChIKeyUYBWOWHCXDBQRO-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.74
Rot. Bonds3

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

3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (PubChem CID 53473746) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
PubChem CID53473746
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
SMILESCc1cccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c12
InChIInChI=1S/C26H24N6O2/c1-15-6-5-9-19-20(15)23(29-26(28-19)32-12-10-31(2)11-13-32)22-21(24(33)30-25(22)34)17-14-27-18-8-4-3-7-16(17)18/h3-9,14,27H,10-13H2,1-2H3,(H,30,33,34)
InChIKeyUYBWOWHCXDBQRO-UHFFFAOYSA-N
XLogP2.74
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (CID 53473746) is 3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione is Cc1cccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c12.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The InChIKey is UYBWOWHCXDBQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-15-6-5-9-19-20(15)23(29-26(28-19)32-12-10-31(2)11-13-32)22-21(24(33)30-25(22)34)17-14-27-18-8-4-3-7-16(17)18/h3-9,14,27H,10-13H2,1-2H3,(H,30,33,34).
What are the key properties of 3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione has a molecular weight of 452.52 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione is sourced from PubChem (CID 53473746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).