benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate

C24H28N2O3 — CID 138967212

IUPACbenzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
SMILESCCC[C@@H]1N[C@@]2(C(=O)N(C)c3ccccc32)[C@@H](C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O3/c1-4-10-19-21(22(27)29-15-17-11-6-5-7-12-17)16(2)24(25-19)18-13-8-9-14-20(18)26(3)23(24)28/h5-9,11-14,16,19,21,25H,4,10,15H2,1-3H3/t16-,19-,21-,24-/m0/s1
InChIKeyWCGLVOGINZNODV-JAKCGFMDSA-N
MW392.50 g/mol
LogP3.63
Rot. Bonds5

About benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate

benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate (PubChem CID 138967212) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Namebenzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
PubChem CID138967212
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Namebenzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
SMILESCCC[C@@H]1N[C@@]2(C(=O)N(C)c3ccccc32)[C@@H](C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O3/c1-4-10-19-21(22(27)29-15-17-11-6-5-7-12-17)16(2)24(25-19)18-13-8-9-14-20(18)26(3)23(24)28/h5-9,11-14,16,19,21,25H,4,10,15H2,1-3H3/t16-,19-,21-,24-/m0/s1
InChIKeyWCGLVOGINZNODV-JAKCGFMDSA-N
XLogP3.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate with MolForge

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Related Compounds

(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
methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967195
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 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
CID 102223024
dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102110796
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
ethyl 2-benzyl-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoate
CID 69266254
1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate
CID 177449211
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
methyl 1',7-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101960

Frequently Asked Questions

What is the IUPAC name of benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
The IUPAC name of benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate (CID 138967212) is benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate is CCC[C@@H]1N[C@@]2(C(=O)N(C)c3ccccc32)[C@@H](C)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
The InChIKey is WCGLVOGINZNODV-JAKCGFMDSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-10-19-21(22(27)29-15-17-11-6-5-7-12-17)16(2)24(25-19)18-13-8-9-14-20(18)26(3)23(24)28/h5-9,11-14,16,19,21,25H,4,10,15H2,1-3H3/t16-,19-,21-,24-/m0/s1.
What are the key properties of benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate?
benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 138967212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).