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

C21H18ClF6N3O4S — CID 149460282

IUPACmethyl 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
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccc(Cl)cc12
InChIInChI=1S/C21H18ClF6N3O4S/c1-35-17(33)30-5-4-18(9-30)10-31(13-3-2-11(22)6-12(13)18)16(32)7-15-29-8-14(36-15)19(34,20(23,24)25)21(26,27)28/h2-3,6,8,34H,4-5,7,9-10H2,1H3
InChIKeyYZJHCWCNRRTTME-UHFFFAOYSA-N
MW557.90 g/mol
LogP4.41
Rot. Bonds3

About 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

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 (PubChem CID 149460282) has the molecular formula C21H18ClF6N3O4S and a molecular weight of 557.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID149460282
Molecular FormulaC21H18ClF6N3O4S
Molecular Weight557.90 g/mol
Exact Mass557.06
IUPAC Namemethyl 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
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccc(Cl)cc12
InChIInChI=1S/C21H18ClF6N3O4S/c1-35-17(33)30-5-4-18(9-30)10-31(13-3-2-11(22)6-12(13)18)16(32)7-15-29-8-14(36-15)19(34,20(23,24)25)21(26,27)28/h2-3,6,8,34H,4-5,7,9-10H2,1H3
InChIKeyYZJHCWCNRRTTME-UHFFFAOYSA-N
XLogP4.41
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

methyl 5-chloro-1-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 152930583
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 (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 147262526
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-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 146752263
methyl 5-chloro-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449925
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-[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
tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 159935182
3-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 159388651

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccc(Cl)cc12.
What is the InChIKey of 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?
The InChIKey is YZJHCWCNRRTTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF6N3O4S/c1-35-17(33)30-5-4-18(9-30)10-31(13-3-2-11(22)6-12(13)18)16(32)7-15-29-8-14(36-15)19(34,20(23,24)25)21(26,27)28/h2-3,6,8,34H,4-5,7,9-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 557.90 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149460282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).