1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate

C20H25NO6 — CID 59409118

IUPAC1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C20H25NO6/c1-6-25-16(22)12-14-13-10-8-9-11-15(13)21(17(14)18(23)26-7-2)19(24)27-20(3,4)5/h8-11H,6-7,12H2,1-5H3
InChIKeyLZOKKBHMGIDIST-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.71
Rot. Bonds5

About 1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate (PubChem CID 59409118) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
PubChem CID59409118
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C20H25NO6/c1-6-25-16(22)12-14-13-10-8-9-11-15(13)21(17(14)18(23)26-7-2)19(24)27-20(3,4)5/h8-11H,6-7,12H2,1-5H3
InChIKeyLZOKKBHMGIDIST-UHFFFAOYSA-N
XLogP3.71
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
7-O-tert-butyl 5-O-ethyl benzo[c]carbazole-5,7-dicarboxylate
CID 122233617
ethyl 2-(2-methyl-1-phenylindol-3-yl)acetate
CID 10541758
1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate
CID 67705869
1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
CID 171805338
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate
CID 100973545

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate (CID 59409118) is 1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate is CCOC(=O)Cc1c(C(=O)OCC)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate?
The InChIKey is LZOKKBHMGIDIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-6-25-16(22)12-14-13-10-8-9-11-15(13)21(17(14)18(23)26-7-2)19(24)27-20(3,4)5/h8-11H,6-7,12H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate is sourced from PubChem (CID 59409118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).