1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate

C21H31NO4 — CID 101274718

IUPAC1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate
SMILESCCOC(=O)C1(CC(C)(C)C)CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C21H31NO4/c1-8-25-17(23)21(13-19(2,3)4)14-22(18(24)26-20(5,6)7)16-12-10-9-11-15(16)21/h9-12H,8,13-14H2,1-7H3
InChIKeyBGIPSWUPACTXCO-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.68
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate (PubChem CID 101274718) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate
PubChem CID101274718
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate
SMILESCCOC(=O)C1(CC(C)(C)C)CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C21H31NO4/c1-8-25-17(23)21(13-19(2,3)4)14-22(18(24)26-20(5,6)7)16-12-10-9-11-15(16)21/h9-12H,8,13-14H2,1-7H3
InChIKeyBGIPSWUPACTXCO-UHFFFAOYSA-N
XLogP4.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate (CID 101274718) is 1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate is CCOC(=O)C1(CC(C)(C)C)CN(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate?
The InChIKey is BGIPSWUPACTXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-8-25-17(23)21(13-19(2,3)4)14-22(18(24)26-20(5,6)7)16-12-10-9-11-15(16)21/h9-12H,8,13-14H2,1-7H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate has a molecular weight of 361.48 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate is sourced from PubChem (CID 101274718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).