1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide

C24H28ClN3O5S — CID 157103430

About 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide

1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide (PubChem CID 157103430) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide.

Molecular Properties

• Compound Name: 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide
• PubChem CID: 157103430
• Molecular Formula: C24H28ClN3O5S
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.14
• IUPAC Name: 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide
• SMILES: CCCCCOc1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Cc1ncc(Cl)s1.O=C=O
• InChI: InChI=1S/C23H28ClN3O3S.CO2/c1-3-4-5-10-30-17-6-7-19-18(11-17)23(8-9-26(14-23)16(2)28)15-27(19)22(29)12-21-25-13-20(24)31-21;2-1-3/h6-7,11,13H,3-5,8-10,12,14-15H2,1-2H3
• InChIKey: AGAJVBAUGLHVCQ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 96.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide?

The IUPAC name of 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide (CID 157103430) is 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide.

What is the SMILES notation for 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide?

The canonical SMILES for 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide is CCCCCOc1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Cc1ncc(Cl)s1.O=C=O.

What is the InChIKey of 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide?

The InChIKey is AGAJVBAUGLHVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S.CO2/c1-3-4-5-10-30-17-6-7-19-18(11-17)23(8-9-26(14-23)16(2)28)15-27(19)22(29)12-21-25-13-20(24)31-21;2-1-3/h6-7,11,13H,3-5,8-10,12,14-15H2,1-2H3;.

What are the key properties of 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide?

1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide has a molecular weight of 506.02 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide is sourced from PubChem (CID 157103430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).