methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

C18H16Cl2FN3O3S — CID 147262526

IUPACmethyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CC[C@@]2(C1)CN(C(=O)Cc1ncc(F)s1)c1cc(Cl)c(Cl)cc12
InChIInChI=1S/C18H16Cl2FN3O3S/c1-27-17(26)23-3-2-18(8-23)9-24(13-5-12(20)11(19)4-10(13)18)16(25)6-15-22-7-14(21)28-15/h4-5,7H,2-3,6,8-9H2,1H3/t18-/m1/s1
InChIKeyCOVMYQHUWOXNER-GOSISDBHSA-N
MW444.32 g/mol
LogP3.89
Rot. Bonds2

About methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 147262526) has the molecular formula C18H16Cl2FN3O3S and a molecular weight of 444.32 g/mol. Its IUPAC name is methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID147262526
Molecular FormulaC18H16Cl2FN3O3S
Molecular Weight444.32 g/mol
Exact Mass443.03
IUPAC Namemethyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CC[C@@]2(C1)CN(C(=O)Cc1ncc(F)s1)c1cc(Cl)c(Cl)cc12
InChIInChI=1S/C18H16Cl2FN3O3S/c1-27-17(26)23-3-2-18(8-23)9-24(13-5-12(20)11(19)4-10(13)18)16(25)6-15-22-7-14(21)28-15/h4-5,7H,2-3,6,8-9H2,1H3/t18-/m1/s1
InChIKeyCOVMYQHUWOXNER-GOSISDBHSA-N
XLogP3.89
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449941
methyl 5-chloro-1-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 152930583
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 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
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
tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 159935182
1-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
CID 149388037
methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449714
methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 158247466
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of 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) is methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)N1CC[C@@]2(C1)CN(C(=O)Cc1ncc(F)s1)c1cc(Cl)c(Cl)cc12.
What is the InChIKey of methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is COVMYQHUWOXNER-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O3S/c1-27-17(26)23-3-2-18(8-23)9-24(13-5-12(20)11(19)4-10(13)18)16(25)6-15-22-7-14(21)28-15/h4-5,7H,2-3,6,8-9H2,1H3/t18-/m1/s1.
What are the key properties of methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 444.32 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 147262526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).