methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate

C21H21FN2O3 — CID 138967188

IUPACmethyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)N[C@@]2(C(=O)N(C)c3ccc(F)cc32)[C@H]1C
InChIInChI=1S/C21H21FN2O3/c1-12-17(19(25)27-3)18(13-7-5-4-6-8-13)23-21(12)15-11-14(22)9-10-16(15)24(2)20(21)26/h4-12,17-18,23H,1-3H3/t12-,17-,18-,21-/m0/s1
InChIKeyPNINYCPUMFKMRM-FJEYOSNWSA-N
MW368.41 g/mol
LogP2.77
Rot. Bonds2

About methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate

methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate (PubChem CID 138967188) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
PubChem CID138967188
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Namemethyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)N[C@@]2(C(=O)N(C)c3ccc(F)cc32)[C@H]1C
InChIInChI=1S/C21H21FN2O3/c1-12-17(19(25)27-3)18(13-7-5-4-6-8-13)23-21(12)15-11-14(22)9-10-16(15)24(2)20(21)26/h4-12,17-18,23H,1-3H3/t12-,17-,18-,21-/m0/s1
InChIKeyPNINYCPUMFKMRM-FJEYOSNWSA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
The IUPAC name of methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate (CID 138967188) is methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate is COC(=O)[C@@H]1[C@H](c2ccccc2)N[C@@]2(C(=O)N(C)c3ccc(F)cc32)[C@H]1C.
What is the InChIKey of methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
The InChIKey is PNINYCPUMFKMRM-FJEYOSNWSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-12-17(19(25)27-3)18(13-7-5-4-6-8-13)23-21(12)15-11-14(22)9-10-16(15)24(2)20(21)26/h4-12,17-18,23H,1-3H3/t12-,17-,18-,21-/m0/s1.
What are the key properties of methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 138967188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).