tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

C21H23BrClN3O3S — CID 159935182

IUPACtert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(Cl)s1)c1ccc(Br)cc12
InChIInChI=1S/C21H23BrClN3O3S/c1-20(2,3)29-19(28)25-7-6-21(11-25)12-26(15-5-4-13(22)8-14(15)21)18(27)9-17-24-10-16(23)30-17/h4-5,8,10H,6-7,9,11-12H2,1-3H3
InChIKeyOADSEBZPMQEDSK-UHFFFAOYSA-N
MW512.86 g/mol
LogP5.03
Rot. Bonds2

About tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 159935182) has the molecular formula C21H23BrClN3O3S and a molecular weight of 512.86 g/mol. Its IUPAC name is tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID159935182
Molecular FormulaC21H23BrClN3O3S
Molecular Weight512.86 g/mol
Exact Mass511.03
IUPAC Nametert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(Cl)s1)c1ccc(Br)cc12
InChIInChI=1S/C21H23BrClN3O3S/c1-20(2,3)29-19(28)25-7-6-21(11-25)12-26(15-5-4-13(22)8-14(15)21)18(27)9-17-24-10-16(23)30-17/h4-5,8,10H,6-7,9,11-12H2,1-3H3
InChIKeyOADSEBZPMQEDSK-UHFFFAOYSA-N
XLogP5.03
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
CID 149388037
methyl 5-chloro-1-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 152930583
1-[5-chloro-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]heptane-1,5-dione
CID 158438243
1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
CID 159270722
1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide
CID 158021116
methyl 5-chloro-1-[2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 149460282
methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 147112340
methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 147262526
methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 158562226
methyl 5-chloro-1-[2-[5-(1-hydroxypropan-2-ylsulfanyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 159958188
acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane
CID 143192754
methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 146752263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 159935182) is tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(Cl)s1)c1ccc(Br)cc12.
What is the InChIKey of tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is OADSEBZPMQEDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O3S/c1-20(2,3)29-19(28)25-7-6-21(11-25)12-26(15-5-4-13(22)8-14(15)21)18(27)9-17-24-10-16(23)30-17/h4-5,8,10H,6-7,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 512.86 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 159935182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).