2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate

C26H30N2O4 — CID 162416186

IUPAC2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC(C)(C)C)NC1c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H30N2O4/c1-26(2,3)32-25(30)21-14-19(24(29)31-4)23(27-21)20-16-28(15-17-10-6-5-7-11-17)22-13-9-8-12-18(20)22/h5-13,16,19,21,23,27H,14-15H2,1-4H3
InChIKeyWJPCYAHNSBRIAH-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.22
Rot. Bonds5

About 2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate (PubChem CID 162416186) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate
PubChem CID162416186
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC(C)(C)C)NC1c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H30N2O4/c1-26(2,3)32-25(30)21-14-19(24(29)31-4)23(27-21)20-16-28(15-17-10-6-5-7-11-17)22-13-9-8-12-18(20)22/h5-13,16,19,21,23,27H,14-15H2,1-4H3
InChIKeyWJPCYAHNSBRIAH-UHFFFAOYSA-N
XLogP4.22
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
CID 102228025
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 54511745
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636
ethyl 2-[4-(1-benzylindol-3-yl)-2-oxopyrrolidin-1-yl]acetate
CID 134811783
tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate
CID 131726063
(2S,3R,4S,5R)-2-(1-benzylindol-3-yl)oxane-3,4,5-triol
CID 70694930
(3S)-3-(1-benzylindol-3-yl)-1-methylpyrrolidine-2,5-dione
CID 2219919
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
N-(1-benzylindol-3-yl)-2,6-dioxopiperidine-4-carboxamide
CID 166343920
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate
CID 11782382

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate (CID 162416186) is 2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate is COC(=O)C1CC(C(=O)OC(C)(C)C)NC1c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is WJPCYAHNSBRIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-26(2,3)32-25(30)21-14-19(24(29)31-4)23(27-21)20-16-28(15-17-10-6-5-7-11-17)22-13-9-8-12-18(20)22/h5-13,16,19,21,23,27H,14-15H2,1-4H3.
What are the key properties of 2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 434.54 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 162416186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).