methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate

C11H13NO4 — CID 11969673

IUPACmethyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@H](O)[C@@H]1OC
InChIInChI=1S/C11H13NO4/c1-15-10-9(13)7-5-3-4-6-8(7)12(10)11(14)16-2/h3-6,9-10,13H,1-2H3/t9-,10+/m1/s1
InChIKeyXJWDYUQBQWICHF-ZJUUUORDSA-N
MW223.23 g/mol
LogP1.28
Rot. Bonds1

About methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate

methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 11969673) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate
PubChem CID11969673
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@H](O)[C@@H]1OC
InChIInChI=1S/C11H13NO4/c1-15-10-9(13)7-5-3-4-6-8(7)12(10)11(14)16-2/h3-6,9-10,13H,1-2H3/t9-,10+/m1/s1
InChIKeyXJWDYUQBQWICHF-ZJUUUORDSA-N
XLogP1.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate (CID 11969673) is methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate is COC(=O)N1c2ccccc2[C@@H](O)[C@@H]1OC.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate?
The InChIKey is XJWDYUQBQWICHF-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-10-9(13)7-5-3-4-6-8(7)12(10)11(14)16-2/h3-6,9-10,13H,1-2H3/t9-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate?
methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 223.23 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 11969673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).