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

C29H31ClFN5O2S — CID 162744936

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

1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-propan-2-ylpiperazine-2,6-dione (PubChem CID 162744936) has the molecular formula C29H31ClFN5O2S and a molecular weight of 568.12 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]-4-propan-2-ylpiperazine-2,6-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]-4-propan-2-ylpiperazine-2,6-dione
• PubChem CID: 162744936
• Molecular Formula: C29H31ClFN5O2S
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.19
• IUPAC Name: 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-propan-2-ylpiperazine-2,6-dione
• SMILES: CC(C)N1CC(=O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(F)CCNCC6)c45)c3s2)C(=O)C1
• InChI: InChI=1S/C29H31ClFN5O2S/c1-18(2)35-15-25(37)36(26(38)16-35)14-21-13-24-28(39-21)22(3-7-33-24)23-12-20(30)11-19-4-10-34(27(19)23)17-29(31)5-8-32-9-6-29/h3-4,7,10-13,18,32H,5-6,8-9,14-17H2,1-2H3
• InChIKey: LUNCOELPROCYJT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	5.24
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 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-propan-2-ylpiperazine-2,6-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]-4-propan-2-ylpiperazine-2,6-dione (CID 162744936) is 1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-propan-2-ylpiperazine-2,6-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]-4-propan-2-ylpiperazine-2,6-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]-4-propan-2-ylpiperazine-2,6-dione is CC(C)N1CC(=O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(F)CCNCC6)c45)c3s2)C(=O)C1.

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]-4-propan-2-ylpiperazine-2,6-dione?

The InChIKey is LUNCOELPROCYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O2S/c1-18(2)35-15-25(37)36(26(38)16-35)14-21-13-24-28(39-21)22(3-7-33-24)23-12-20(30)11-19-4-10-34(27(19)23)17-29(31)5-8-32-9-6-29/h3-4,7,10-13,18,32H,5-6,8-9,14-17H2,1-2H3.

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]-4-propan-2-ylpiperazine-2,6-dione?

1-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-propan-2-ylpiperazine-2,6-dione has a molecular weight of 568.12 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-propan-2-ylpiperazine-2,6-dione is sourced from PubChem (CID 162744936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).