1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate

C21H23NO4 — CID 162417719

IUPAC1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate
SMILESCOC(=O)C1(c2ccccc2)Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO4/c1-20(2,3)26-19(24)22-17-13-9-8-10-15(17)14-21(22,18(23)25-4)16-11-6-5-7-12-16/h5-13H,14H2,1-4H3
InChIKeySMYQSZFKNRGEHG-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.05
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate (PubChem CID 162417719) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate
PubChem CID162417719
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate
SMILESCOC(=O)C1(c2ccccc2)Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO4/c1-20(2,3)26-19(24)22-17-13-9-8-10-15(17)14-21(22,18(23)25-4)16-11-6-5-7-12-16/h5-13H,14H2,1-4H3
InChIKeySMYQSZFKNRGEHG-UHFFFAOYSA-N
XLogP4.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate
CID 70689983
Indoline-2-carboxylic acid, N-BOC protected
CID 2794663
1-((tert-butoxy)carbonyl)-2-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 73010967
(2R)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate
CID 6932061
(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate
CID 6932063
1H-Indole-1,2-dicarboxylic acid, 2,3-dihydro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-
CID 7169783
dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate
CID 134969043
ethyl (8R,14S)-5-fluoro-13-oxo-1-azatetracyclo[6.5.1.02,7.010,14]tetradeca-2(7),3,5,9-tetraene-14-carboxylate
CID 177854400
1-(Tert-butyl) 2-methyl 1,2-indolinedicarboxylate
CID 2794661
1-O-tert-butyl 2-O-methyl (2R)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169785
(2R)-1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
CID 7169791
1H-Indole-2-carboxylic acid, 1-acetyl-2,3-dihydro-, methyl ester, (2S)-
CID 10966017

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate (CID 162417719) is 1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate is COC(=O)C1(c2ccccc2)Cc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate?
The InChIKey is SMYQSZFKNRGEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-20(2,3)26-19(24)22-17-13-9-8-10-15(17)14-21(22,18(23)25-4)16-11-6-5-7-12-16/h5-13H,14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate has a molecular weight of 353.42 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-phenyl-3H-indole-1,2-dicarboxylate is sourced from PubChem (CID 162417719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).