1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide

C27H26FN5O4S2 — CID 150105711

About 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide

1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide (PubChem CID 150105711) has the molecular formula C27H26FN5O4S2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide.

Molecular Properties

• Compound Name: 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
• PubChem CID: 150105711
• Molecular Formula: C27H26FN5O4S2
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.14
• IUPAC Name: 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
• SMILES: COc1ccc2nc(N3CC4(CCN(C(C)=O)C4)c4cc(S(=O)(=O)NCc5ccccc5F)ccc43)sc2n1
• InChI: InChI=1S/C27H26FN5O4S2/c1-17(34)32-12-11-27(15-32)16-33(26-30-22-8-10-24(37-2)31-25(22)38-26)23-9-7-19(13-20(23)27)39(35,36)29-14-18-5-3-4-6-21(18)28/h3-10,13,29H,11-12,14-16H2,1-2H3
• InChIKey: DWESPTGOYQBVJS-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide?

The IUPAC name of 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide (CID 150105711) is 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide.

What is the SMILES notation for 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide?

The canonical SMILES for 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide is COc1ccc2nc(N3CC4(CCN(C(C)=O)C4)c4cc(S(=O)(=O)NCc5ccccc5F)ccc43)sc2n1.

What is the InChIKey of 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide?

The InChIKey is DWESPTGOYQBVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S2/c1-17(34)32-12-11-27(15-32)16-33(26-30-22-8-10-24(37-2)31-25(22)38-26)23-9-7-19(13-20(23)27)39(35,36)29-14-18-5-3-4-6-21(18)28/h3-10,13,29H,11-12,14-16H2,1-2H3.

What are the key properties of 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide?

1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide has a molecular weight of 567.67 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide is sourced from PubChem (CID 150105711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).