ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate

C12H13NO3 — CID 97050166

IUPACethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1=c2cc(O)ccc2=N[C@@H]1C
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-7,14H,3H2,1-2H3/t7-/m1/s1
InChIKeyKLJNSTFOUOBFRJ-SSDOTTSWSA-N
MW219.24 g/mol
LogP0.13
Rot. Bonds2

About ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate

ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate (PubChem CID 97050166) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate
PubChem CID97050166
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1=c2cc(O)ccc2=N[C@@H]1C
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-7,14H,3H2,1-2H3/t7-/m1/s1
InChIKeyKLJNSTFOUOBFRJ-SSDOTTSWSA-N
XLogP0.13
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate?
The IUPAC name of ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate (CID 97050166) is ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate.
What is the SMILES notation for ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate?
The canonical SMILES for ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate is CCOC(=O)C1=c2cc(O)ccc2=N[C@@H]1C.
What is the InChIKey of ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate?
The InChIKey is KLJNSTFOUOBFRJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-7,14H,3H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate?
ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate is sourced from PubChem (CID 97050166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).