ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate

C23H27ClN4O5S — CID 90449234

IUPACethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C23H27ClN4O5S/c1-3-32-20(30)5-4-10-33-16-6-7-18-17(11-16)23(8-9-27(13-23)15(2)29)14-28(18)22(31)26-21-25-12-19(24)34-21/h6-7,11-12H,3-5,8-10,13-14H2,1-2H3,(H,25,26,31)
InChIKeyZSSAXKASTOZSSK-UHFFFAOYSA-N
MW507.01 g/mol
LogP4.06
Rot. Bonds7

About ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate

ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate (PubChem CID 90449234) has the molecular formula C23H27ClN4O5S and a molecular weight of 507.01 g/mol. Its IUPAC name is ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate
PubChem CID90449234
Molecular FormulaC23H27ClN4O5S
Molecular Weight507.01 g/mol
Exact Mass506.14
IUPAC Nameethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C23H27ClN4O5S/c1-3-32-20(30)5-4-10-33-16-6-7-18-17(11-16)23(8-9-27(13-23)15(2)29)14-28(18)22(31)26-21-25-12-19(24)34-21/h6-7,11-12H,3-5,8-10,13-14H2,1-2H3,(H,25,26,31)
InChIKeyZSSAXKASTOZSSK-UHFFFAOYSA-N
XLogP4.06
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449599
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449614
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[2-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449690
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449723
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449745
methyl 1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]-5-(2,2,2-trifluoroethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449759
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449866
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 150206240
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[2-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 150312890
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 150387606
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 150792571
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 150823397

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate?
The IUPAC name of ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate (CID 90449234) is ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate is CCOC(=O)CCCOc1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Nc1ncc(Cl)s1.
What is the InChIKey of ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate?
The InChIKey is ZSSAXKASTOZSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5S/c1-3-32-20(30)5-4-10-33-16-6-7-18-17(11-16)23(8-9-27(13-23)15(2)29)14-28(18)22(31)26-21-25-12-19(24)34-21/h6-7,11-12H,3-5,8-10,13-14H2,1-2H3,(H,25,26,31).
What are the key properties of ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate?
ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate has a molecular weight of 507.01 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate is sourced from PubChem (CID 90449234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).