1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate

C16H18FNO4 — CID 58941047

IUPAC1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2c(F)cccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18FNO4/c1-5-21-14(19)13-9-10-11(17)7-6-8-12(10)18(13)15(20)22-16(2,3)4/h6-9H,5H2,1-4H3
InChIKeyAWTYZRCCWYJTCP-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.74
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate (PubChem CID 58941047) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
PubChem CID58941047
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2c(F)cccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18FNO4/c1-5-21-14(19)13-9-10-11(17)7-6-8-12(10)18(13)15(20)22-16(2,3)4/h6-9H,5H2,1-4H3
InChIKeyAWTYZRCCWYJTCP-UHFFFAOYSA-N
XLogP3.74
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate (CID 58941047) is 1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate is CCOC(=O)c1cc2c(F)cccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate?
The InChIKey is AWTYZRCCWYJTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-5-21-14(19)13-9-10-11(17)7-6-8-12(10)18(13)15(20)22-16(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate has a molecular weight of 307.32 g/mol, XLogP of 3.74, 2 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-ethyl 4-fluoroindole-1,2-dicarboxylate is sourced from PubChem (CID 58941047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).