3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

C25H21ClN6O2 — CID 53473919

IUPAC3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
SMILESCN1CCN(c2nc(C3=C(c4c[nH]c5cc(Cl)ccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C25H21ClN6O2/c1-31-8-10-32(11-9-31)25-28-18-5-3-2-4-16(18)22(29-25)21-20(23(33)30-24(21)34)17-13-27-19-12-14(26)6-7-15(17)19/h2-7,12-13,27H,8-11H2,1H3,(H,30,33,34)
InChIKeyUHIFMIXIMAHXIB-UHFFFAOYSA-N
MW472.94 g/mol
LogP3.08
Rot. Bonds3

About 3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (PubChem CID 53473919) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
PubChem CID53473919
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
SMILESCN1CCN(c2nc(C3=C(c4c[nH]c5cc(Cl)ccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C25H21ClN6O2/c1-31-8-10-32(11-9-31)25-28-18-5-3-2-4-16(18)22(29-25)21-20(23(33)30-24(21)34)17-13-27-19-12-14(26)6-7-15(17)19/h2-7,12-13,27H,8-11H2,1H3,(H,30,33,34)
InChIKeyUHIFMIXIMAHXIB-UHFFFAOYSA-N
XLogP3.08
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 53.08
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-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (CID 53473919) is 3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione is CN1CCN(c2nc(C3=C(c4c[nH]c5cc(Cl)ccc45)C(=O)NC3=O)c3ccccc3n2)CC1.
What is the InChIKey of 3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The InChIKey is UHIFMIXIMAHXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-31-8-10-32(11-9-31)25-28-18-5-3-2-4-16(18)22(29-25)21-20(23(33)30-24(21)34)17-13-27-19-12-14(26)6-7-15(17)19/h2-7,12-13,27H,8-11H2,1H3,(H,30,33,34).
What are the key properties of 3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione has a molecular weight of 472.94 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione is sourced from PubChem (CID 53473919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).