tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate

C17H22FNO4 — CID 170563227

IUPACtert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate
SMILESCOC(=O)CC1(C)CN(C(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C17H22FNO4/c1-16(2,3)23-15(21)19-10-17(4,9-14(20)22-5)12-8-11(18)6-7-13(12)19/h6-8H,9-10H2,1-5H3
InChIKeyQMBODALTFAMHNY-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate

tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate (PubChem CID 170563227) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate
PubChem CID170563227
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate
SMILESCOC(=O)CC1(C)CN(C(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C17H22FNO4/c1-16(2,3)23-15(21)19-10-17(4,9-14(20)22-5)12-8-11(18)6-7-13(12)19/h6-8H,9-10H2,1-5H3
InChIKeyQMBODALTFAMHNY-UHFFFAOYSA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate (CID 170563227) is tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate is COC(=O)CC1(C)CN(C(=O)OC(C)(C)C)c2ccc(F)cc21.
What is the InChIKey of tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate?
The InChIKey is QMBODALTFAMHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-16(2,3)23-15(21)19-10-17(4,9-14(20)22-5)12-8-11(18)6-7-13(12)19/h6-8H,9-10H2,1-5H3.
What are the key properties of tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate?
tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate is sourced from PubChem (CID 170563227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).