3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione

C25H21Cl2N3O2S — CID 10368627

About 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione

3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 10368627) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione
• PubChem CID: 10368627
• Molecular Formula: C25H21Cl2N3O2S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 497.07
• IUPAC Name: 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione
• SMILES: CN(C)CCCn1cc(C2=C(c3c(Cl)sc4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21
• InChI: InChI=1S/C25H21Cl2N3O2S/c1-29(2)10-5-11-30-13-17(15-6-3-4-7-18(15)30)21-22(25(32)28-24(21)31)20-16-12-14(26)8-9-19(16)33-23(20)27/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,28,31,32)
• InChIKey: NKNOLQIUDLQOLF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione?

The IUPAC name of 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione (CID 10368627) is 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione.

What is the SMILES notation for 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione?

The canonical SMILES for 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione is CN(C)CCCn1cc(C2=C(c3c(Cl)sc4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21.

What is the InChIKey of 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione?

The InChIKey is NKNOLQIUDLQOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c1-29(2)10-5-11-30-13-17(15-6-3-4-7-18(15)30)21-22(25(32)28-24(21)31)20-16-12-14(26)8-9-19(16)33-23(20)27/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,28,31,32).

What are the key properties of 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione?

3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 498.44 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dichloro-1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10368627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).