dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate

C13H14FNO4 — CID 134969043

IUPACdimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate
SMILESCOC(=O)N1c2ccc(F)cc2C[C@@]1(C)C(=O)OC
InChIInChI=1S/C13H14FNO4/c1-13(11(16)18-2)7-8-6-9(14)4-5-10(8)15(13)12(17)19-3/h4-6H,7H2,1-3H3/t13-/m0/s1
InChIKeyIFXUUVBTSOXEIG-ZDUSSCGKSA-N
MW267.26 g/mol
LogP1.89
Rot. Bonds1

About dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate

dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate (PubChem CID 134969043) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate
PubChem CID134969043
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Namedimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate
SMILESCOC(=O)N1c2ccc(F)cc2C[C@@]1(C)C(=O)OC
InChIInChI=1S/C13H14FNO4/c1-13(11(16)18-2)7-8-6-9(14)4-5-10(8)15(13)12(17)19-3/h4-6H,7H2,1-3H3/t13-/m0/s1
InChIKeyIFXUUVBTSOXEIG-ZDUSSCGKSA-N
XLogP1.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate (CID 134969043) is dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate is COC(=O)N1c2ccc(F)cc2C[C@@]1(C)C(=O)OC.
What is the InChIKey of dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate?
The InChIKey is IFXUUVBTSOXEIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-13(11(16)18-2)7-8-6-9(14)4-5-10(8)15(13)12(17)19-3/h4-6H,7H2,1-3H3/t13-/m0/s1.
What are the key properties of dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate?
dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate has a molecular weight of 267.26 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-5-fluoro-2-methyl-3H-indole-1,2-dicarboxylate is sourced from PubChem (CID 134969043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).