1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate

C21H21NO4 — CID 2036724

IUPAC1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
SMILESCCOC(=O)[C@H](C(=O)OC)[C@@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H21NO4/c1-3-26-21(24)19(20(23)25-2)18(14-9-5-4-6-10-14)16-13-22-17-12-8-7-11-15(16)17/h4-13,18-19,22H,3H2,1-2H3/t18-,19-/m0/s1
InChIKeyJEAUZZQAOXJFSJ-OALUTQOASA-N
MW351.40 g/mol
LogP3.65
Rot. Bonds6

About 1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate

1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate (PubChem CID 2036724) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
PubChem CID2036724
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
SMILESCCOC(=O)[C@H](C(=O)OC)[C@@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H21NO4/c1-3-26-21(24)19(20(23)25-2)18(14-9-5-4-6-10-14)16-13-22-17-12-8-7-11-15(16)17/h4-13,18-19,22H,3H2,1-2H3/t18-,19-/m0/s1
InChIKeyJEAUZZQAOXJFSJ-OALUTQOASA-N
XLogP3.65
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102108904
diethyl 2-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102476923
diethyl 2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 101463414
diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate
CID 102161933
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
CID 11582604
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate (CID 2036724) is 1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate is CCOC(=O)[C@H](C(=O)OC)[C@@H](c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate?
The InChIKey is JEAUZZQAOXJFSJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-26-21(24)19(20(23)25-2)18(14-9-5-4-6-10-14)16-13-22-17-12-8-7-11-15(16)17/h4-13,18-19,22H,3H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate?
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate has a molecular weight of 351.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate is sourced from PubChem (CID 2036724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).