methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate

C20H21NO4 — CID 25022891

IUPACmethyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-25-18(22)13-16-15-11-7-8-12-17(15)21(20(23)24-2)19(16)14-9-5-4-6-10-14/h4-12,16,19H,3,13H2,1-2H3/t16-,19-/m1/s1
InChIKeyTVTDBKRJVJHXLC-VQIMIIECSA-N
MW339.39 g/mol
LogP4.05
Rot. Bonds4

About methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate

methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate (PubChem CID 25022891) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate
PubChem CID25022891
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-25-18(22)13-16-15-11-7-8-12-17(15)21(20(23)24-2)19(16)14-9-5-4-6-10-14/h4-12,16,19H,3,13H2,1-2H3/t16-,19-/m1/s1
InChIKeyTVTDBKRJVJHXLC-VQIMIIECSA-N
XLogP4.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate (CID 25022891) is methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate is CCOC(=O)C[C@@H]1c2ccccc2N(C(=O)OC)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is TVTDBKRJVJHXLC-VQIMIIECSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-25-18(22)13-16-15-11-7-8-12-17(15)21(20(23)24-2)19(16)14-9-5-4-6-10-14/h4-12,16,19H,3,13H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate?
methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-phenyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 25022891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).