6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C29H23ClFN5O2S — CID 175711922

About 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 175711922) has the molecular formula C29H23ClFN5O2S and a molecular weight of 560.05 g/mol. Its IUPAC name is 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

• Compound Name: 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
• PubChem CID: 175711922
• Molecular Formula: C29H23ClFN5O2S
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.12
• IUPAC Name: 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
• SMILES: O=C1c2cccnc2C(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4ccn(CC5(F)CCNCC5)c34)c2s1
• InChI: InChI=1S/C29H23ClFN5O2S/c30-18-12-17-4-11-35(16-29(31)5-9-32-10-6-29)25(17)22(13-18)20-3-8-33-23-14-19(39-26(20)23)15-36-27(37)21-2-1-7-34-24(21)28(36)38/h1-4,7-8,11-14,32H,5-6,9-10,15-16H2
• InChIKey: GPXQQFRRVJIYLB-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?

The IUPAC name of 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 175711922) is 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

What is the SMILES notation for 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?

The canonical SMILES for 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4ccn(CC5(F)CCNCC5)c34)c2s1.

What is the InChIKey of 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?

The InChIKey is GPXQQFRRVJIYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5O2S/c30-18-12-17-4-11-35(16-29(31)5-9-32-10-6-29)25(17)22(13-18)20-3-8-33-23-14-19(39-26(20)23)15-36-27(37)21-2-1-7-34-24(21)28(36)38/h1-4,7-8,11-14,32H,5-6,9-10,15-16H2.

What are the key properties of 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?

6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 560.05 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 175711922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).