1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

C23H20ClFN4O3S — CID 90449723

IUPAC1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Oc3ccc(F)cc3)cc12
InChIInChI=1S/C23H20ClFN4O3S/c1-14(30)28-9-8-23(12-28)13-29(22(31)27-21-26-11-20(24)33-21)19-7-6-17(10-18(19)23)32-16-4-2-15(25)3-5-16/h2-7,10-11H,8-9,12-13H2,1H3,(H,26,27,31)
InChIKeyBJLTUJOLTMWPCZ-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.27
Rot. Bonds3

About 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449723) has the molecular formula C23H20ClFN4O3S and a molecular weight of 486.96 g/mol. Its IUPAC name is 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449723
Molecular FormulaC23H20ClFN4O3S
Molecular Weight486.96 g/mol
Exact Mass486.09
IUPAC Name1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Oc3ccc(F)cc3)cc12
InChIInChI=1S/C23H20ClFN4O3S/c1-14(30)28-9-8-23(12-28)13-29(22(31)27-21-26-11-20(24)33-21)19-7-6-17(10-18(19)23)32-16-4-2-15(25)3-5-16/h2-7,10-11H,8-9,12-13H2,1H3,(H,26,27,31)
InChIKeyBJLTUJOLTMWPCZ-UHFFFAOYSA-N
XLogP5.27
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449723) is 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is CC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Oc3ccc(F)cc3)cc12.
What is the InChIKey of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is BJLTUJOLTMWPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3S/c1-14(30)28-9-8-23(12-28)13-29(22(31)27-21-26-11-20(24)33-21)19-7-6-17(10-18(19)23)32-16-4-2-15(25)3-5-16/h2-7,10-11H,8-9,12-13H2,1H3,(H,26,27,31).
What are the key properties of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 486.96 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).