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

C32H38F2N2O8 — CID 158259469

IUPAC1-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
SMILESCOC(=O)C1Cc2c(F)cc(C)cc2N1C(=O)OC(C)(C)C.COC(=O)c1cc2c(F)cc(C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20FNO4.C16H18FNO4/c2*1-9-6-11(17)10-8-13(14(19)21-5)18(12(10)7-9)15(20)22-16(2,3)4/h6-7,13H,8H2,1-5H3;6-8H,1-5H3
InChIKeyGHRXABCNQVXUOL-UHFFFAOYSA-N
MW616.66 g/mol
LogP6.63
Rot. Bonds2

About 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

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 (PubChem CID 158259469) has the molecular formula C32H38F2N2O8 and a molecular weight of 616.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158259469
Molecular FormulaC32H38F2N2O8
Molecular Weight616.66 g/mol
Exact Mass616.26
IUPAC Name1-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
SMILESCOC(=O)C1Cc2c(F)cc(C)cc2N1C(=O)OC(C)(C)C.COC(=O)c1cc2c(F)cc(C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20FNO4.C16H18FNO4/c2*1-9-6-11(17)10-8-13(14(19)21-5)18(12(10)7-9)15(20)22-16(2,3)4/h6-7,13H,8H2,1-5H3;6-8H,1-5H3
InChIKeyGHRXABCNQVXUOL-UHFFFAOYSA-N
XLogP6.63
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate
CID 158259470
1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate
CID 177063934
6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 165448454
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
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-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate
CID 66873319
1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate
CID 146349354
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 (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate
CID 58003796
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1Cc2c(F)cc(C)cc2N1C(=O)OC(C)(C)C.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-methyl-2,3-dihydroindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate?
The InChIKey is GHRXABCNQVXUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4.C16H18FNO4/c2*1-9-6-11(17)10-8-13(14(19)21-5)18(12(10)7-9)15(20)22-16(2,3)4/h6-7,13H,8H2,1-5H3;6-8H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 616.66 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158259469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).