methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate

C21H21BrN2O3 — CID 138967195

IUPACmethyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2cccc(Br)c2)N[C@@]2(C(=O)N(C)c3ccccc32)[C@H]1C
InChIInChI=1S/C21H21BrN2O3/c1-12-17(19(25)27-3)18(13-7-6-8-14(22)11-13)23-21(12)15-9-4-5-10-16(15)24(2)20(21)26/h4-12,17-18,23H,1-3H3/t12-,17-,18-,21-/m0/s1
InChIKeyWQKKSVQQJWORRK-FJEYOSNWSA-N
MW429.31 g/mol
LogP3.39
Rot. Bonds2

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

methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate (PubChem CID 138967195) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
PubChem CID138967195
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Namemethyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2cccc(Br)c2)N[C@@]2(C(=O)N(C)c3ccccc32)[C@H]1C
InChIInChI=1S/C21H21BrN2O3/c1-12-17(19(25)27-3)18(13-7-6-8-14(22)11-13)23-21(12)15-9-4-5-10-16(15)24(2)20(21)26/h4-12,17-18,23H,1-3H3/t12-,17-,18-,21-/m0/s1
InChIKeyWQKKSVQQJWORRK-FJEYOSNWSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate with MolForge

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Related Compounds

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
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
(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 138967215
benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967212
methyl 1',6-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101962
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
methyl 1',7-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101960
CID 71652306
CID 71652306
dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338
methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170920949
(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 155937324
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444

Frequently Asked Questions

What is the IUPAC name of methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
The IUPAC name of methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate (CID 138967195) is methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate is COC(=O)[C@@H]1[C@H](c2cccc(Br)c2)N[C@@]2(C(=O)N(C)c3ccccc32)[C@H]1C.
What is the InChIKey of methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
The InChIKey is WQKKSVQQJWORRK-FJEYOSNWSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-12-17(19(25)27-3)18(13-7-6-8-14(22)11-13)23-21(12)15-9-4-5-10-16(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)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate has a molecular weight of 429.31 g/mol, XLogP of 3.39, 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)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 138967195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).