methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

C20H17ClF6N4O4S — CID 90449710

IUPACmethyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccc(Cl)cc12
InChIInChI=1S/C20H17ClF6N4O4S/c1-35-16(33)30-5-4-17(8-30)9-31(12-3-2-10(21)6-11(12)17)15(32)29-14-28-7-13(36-14)18(34,19(22,23)24)20(25,26)27/h2-3,6-7,34H,4-5,8-9H2,1H3,(H,28,29,32)
InChIKeyGNHJFCKJXGGPKA-UHFFFAOYSA-N
MW558.89 g/mol
LogP4.87
Rot. Bonds2

About methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 90449710) has the molecular formula C20H17ClF6N4O4S and a molecular weight of 558.89 g/mol. Its IUPAC name is methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID90449710
Molecular FormulaC20H17ClF6N4O4S
Molecular Weight558.89 g/mol
Exact Mass558.06
IUPAC Namemethyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccc(Cl)cc12
InChIInChI=1S/C20H17ClF6N4O4S/c1-35-16(33)30-5-4-17(8-30)9-31(12-3-2-10(21)6-11(12)17)15(32)29-14-28-7-13(36-14)18(34,19(22,23)24)20(25,26)27/h2-3,6-7,34H,4-5,8-9H2,1H3,(H,28,29,32)
InChIKeyGNHJFCKJXGGPKA-UHFFFAOYSA-N
XLogP4.87
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.89
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 90449710) is methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccc(Cl)cc12.
What is the InChIKey of methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is GNHJFCKJXGGPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF6N4O4S/c1-35-16(33)30-5-4-17(8-30)9-31(12-3-2-10(21)6-11(12)17)15(32)29-14-28-7-13(36-14)18(34,19(22,23)24)20(25,26)27/h2-3,6-7,34H,4-5,8-9H2,1H3,(H,28,29,32).
What are the key properties of methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 558.89 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 90449710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).