1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione

C27H26ClFN4O2S — CID 162744940

About 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione

1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 162744940) has the molecular formula C27H26ClFN4O2S and a molecular weight of 525.05 g/mol. Its IUPAC name is 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione
• PubChem CID: 162744940
• Molecular Formula: C27H26ClFN4O2S
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.14
• IUPAC Name: 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione
• SMILES: CC1CC(=O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(F)CCNCC6)c45)c3s2)C1=O
• InChI: InChI=1S/C27H26ClFN4O2S/c1-16-10-23(34)33(26(16)35)14-19-13-22-25(36-19)20(2-6-31-22)21-12-18(28)11-17-3-9-32(24(17)21)15-27(29)4-7-30-8-5-27/h2-3,6,9,11-13,16,30H,4-5,7-8,10,14-15H2,1H3
• InChIKey: LWDINQMGLQGULY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione (CID 162744940) is 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(F)CCNCC6)c45)c3s2)C1=O.

What is the InChIKey of 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione?

The InChIKey is LWDINQMGLQGULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O2S/c1-16-10-23(34)33(26(16)35)14-19-13-22-25(36-19)20(2-6-31-22)21-12-18(28)11-17-3-9-32(24(17)21)15-27(29)4-7-30-8-5-27/h2-3,6,9,11-13,16,30H,4-5,7-8,10,14-15H2,1H3.

What are the key properties of 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione?

1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 525.05 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 162744940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).