1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate

C17H21NO5 — CID 175207845

IUPAC1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1(C)C(=O)OCC=O
InChIInChI=1S/C17H21NO5/c1-16(2,3)23-15(21)18-13-8-6-5-7-12(13)11-17(18,4)14(20)22-10-9-19/h5-9H,10-11H2,1-4H3
InChIKeyQYGKFYXHGBVXAM-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.48
Rot. Bonds3

About 1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate

1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate (PubChem CID 175207845) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate
PubChem CID175207845
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1(C)C(=O)OCC=O
InChIInChI=1S/C17H21NO5/c1-16(2,3)23-15(21)18-13-8-6-5-7-12(13)11-17(18,4)14(20)22-10-9-19/h5-9H,10-11H2,1-4H3
InChIKeyQYGKFYXHGBVXAM-UHFFFAOYSA-N
XLogP2.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide
CID 158181918
2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3H-indole-2-carboxylic acid
CID 70199120
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
1-(2,2-dimethyl-3H-indol-1-yl)ethanone
CID 22217727
tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate
CID 10356140
tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90005169
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
CID 126754124
tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate
CID 135029595
1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate
CID 118412303
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate (CID 175207845) is 1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate is CC(C)(C)OC(=O)N1c2ccccc2CC1(C)C(=O)OCC=O.
What is the InChIKey of 1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate?
The InChIKey is QYGKFYXHGBVXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-16(2,3)23-15(21)18-13-8-6-5-7-12(13)11-17(18,4)14(20)22-10-9-19/h5-9H,10-11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate is sourced from PubChem (CID 175207845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).