1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate

C16H18FNO4 — CID 158259470

IUPAC1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2c(F)cc(C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18FNO4/c1-9-6-11(17)10-8-13(14(19)21-5)18(12(10)7-9)15(20)22-16(2,3)4/h6-8H,1-5H3
InChIKeyHLRFWSOODSNHDU-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.66
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate (PubChem CID 158259470) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate
PubChem CID158259470
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2c(F)cc(C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18FNO4/c1-9-6-11(17)10-8-13(14(19)21-5)18(12(10)7-9)15(20)22-16(2,3)4/h6-8H,1-5H3
InChIKeyHLRFWSOODSNHDU-UHFFFAOYSA-N
XLogP3.66
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate
CID 177063934
1-O-tert-butyl 2-O-methyl 4-fluoro-6-methyl-2,3-dihydroindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate
CID 158259469
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 175220618
1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate
CID 146349354
4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate
CID 134943290
1-O-tert-butyl 2-O-methyl 5-methyl-4-oxo-5,6-dihydrocyclopenta[b]pyrrole-1,2-dicarboxylate
CID 59180072
1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate
CID 169372969
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125449025
CID 165134332
CID 165134332
CID 142547619
CID 142547619
ditert-butyl 2,10-difluoro-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
CID 67212019

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate (CID 158259470) is 1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate is COC(=O)c1cc2c(F)cc(C)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate?
The InChIKey is HLRFWSOODSNHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-9-6-11(17)10-8-13(14(19)21-5)18(12(10)7-9)15(20)22-16(2,3)4/h6-8H,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate has a molecular weight of 307.32 g/mol, XLogP of 3.66, 1 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-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate is sourced from PubChem (CID 158259470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).