3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione

C43H35N5O3S — CID 138115779

About 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione

3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione (PubChem CID 138115779) has the molecular formula C43H35N5O3S and a molecular weight of 701.85 g/mol. Its IUPAC name is 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione
• PubChem CID: 138115779
• Molecular Formula: C43H35N5O3S
• Molecular Weight: 701.85 g/mol
• Exact Mass: 701.25
• IUPAC Name: 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione
• SMILES: COc1ccc2c(c1)c(C1=C(c3cc(C)sc3C)C(=O)N(Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)C1=O)c(C)n2C
• InChI: InChI=1S/C43H35N5O3S/c1-25-20-32(27(3)52-25)40-41(39-26(2)47(4)38-17-16-31(51-5)23-33(38)39)43(50)48(42(40)49)24-28-12-14-29(15-13-28)30-21-36(34-10-6-8-18-44-34)46-37(22-30)35-11-7-9-19-45-35/h6-23H,24H2,1-5H3
• InChIKey: CJXSMHCSOVUYNK-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.85
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione?

The IUPAC name of 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione (CID 138115779) is 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione is COc1ccc2c(c1)c(C1=C(c3cc(C)sc3C)C(=O)N(Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)C1=O)c(C)n2C.

What is the InChIKey of 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione?

The InChIKey is CJXSMHCSOVUYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N5O3S/c1-25-20-32(27(3)52-25)40-41(39-26(2)47(4)38-17-16-31(51-5)23-33(38)39)43(50)48(42(40)49)24-28-12-14-29(15-13-28)30-21-36(34-10-6-8-18-44-34)46-37(22-30)35-11-7-9-19-45-35/h6-23H,24H2,1-5H3.

What are the key properties of 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione?

3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 701.85 g/mol, XLogP of 8.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 138115779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).