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

C22H24N2O4 — CID 138967187

IUPACmethyl (2'R,3S,3'S,4'S)-5-methoxy-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(OC)cc32)[C@H]1C
InChIInChI=1S/C22H24N2O4/c1-13-18(20(25)28-4)19(14-8-6-5-7-9-14)23-22(13)16-12-15(27-3)10-11-17(16)24(2)21(22)26/h5-13,18-19,23H,1-4H3/t13-,18-,19-,22-/m0/s1
InChIKeyDVBAEPAOIJFIQW-KCLZUUBMSA-N
MW380.44 g/mol
LogP2.64
Rot. Bonds3

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

methyl (2'R,3S,3'S,4'S)-5-methoxy-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate (PubChem CID 138967187) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (2'R,3S,3'S,4'S)-5-methoxy-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-methoxy-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
PubChem CID138967187
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl (2'R,3S,3'S,4'S)-5-methoxy-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(OC)cc32)[C@H]1C
InChIInChI=1S/C22H24N2O4/c1-13-18(20(25)28-4)19(14-8-6-5-7-9-14)23-22(13)16-12-15(27-3)10-11-17(16)24(2)21(22)26/h5-13,18-19,23H,1-4H3/t13-,18-,19-,22-/m0/s1
InChIKeyDVBAEPAOIJFIQW-KCLZUUBMSA-N
XLogP2.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967195
(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 138967215
methyl (2'R,3S,3'S,4'S)-2'-(furan-2-yl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967201
dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338
methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate
CID 122224990
5'-methoxy-1'-methyl-1-(trifluoromethyl)spiro[1,2-dihydroisoindole-3,3'-indole]-2'-one
CID 151364921
dimethyl (2R,3R,4R,5S)-2-ethyl-3-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 135007567
benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967212
N-[(3-benzamido-5-methoxy-1-methyl-2-oxoindol-3-yl)methyl]benzamide
CID 171636455
(2R)-5'-methoxy-1'-methylspiro[1H-indole-2,3'-indole]-2',3-dione
CID 132531797
3-hydroxy-6-methoxy-1-methyl-3-phenylindol-2-one
CID 139255146
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348

Frequently Asked Questions

What is the IUPAC name of methyl (2'R,3S,3'S,4'S)-5-methoxy-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-methoxy-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate (CID 138967187) is methyl (2'R,3S,3'S,4'S)-5-methoxy-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-methoxy-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-methoxy-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(OC)cc32)[C@H]1C.
What is the InChIKey of methyl (2'R,3S,3'S,4'S)-5-methoxy-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
The InChIKey is DVBAEPAOIJFIQW-KCLZUUBMSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-13-18(20(25)28-4)19(14-8-6-5-7-9-14)23-22(13)16-12-15(27-3)10-11-17(16)24(2)21(22)26/h5-13,18-19,23H,1-4H3/t13-,18-,19-,22-/m0/s1.
What are the key properties of methyl (2'R,3S,3'S,4'S)-5-methoxy-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
methyl (2'R,3S,3'S,4'S)-5-methoxy-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'R,3S,3'S,4'S)-5-methoxy-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 138967187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).