[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate

C21H21NO4 — CID 7599860

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
SMILESCOc1ccccc1CC(=O)O[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C21H21NO4/c1-13-20(16-9-5-6-10-17(16)22-13)21(24)14(2)26-19(23)12-15-8-4-7-11-18(15)25-3/h4-11,14,22H,12H2,1-3H3/t14-/m0/s1
InChIKeyWPSDVGZIYPHCMT-AWEZNQCLSA-N
MW351.40 g/mol
LogP3.84
Rot. Bonds6

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate (PubChem CID 7599860) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
PubChem CID7599860
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
SMILESCOc1ccccc1CC(=O)O[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C21H21NO4/c1-13-20(16-9-5-6-10-17(16)22-13)21(24)14(2)26-19(23)12-15-8-4-7-11-18(15)25-3/h4-11,14,22H,12H2,1-3H3/t14-/m0/s1
InChIKeyWPSDVGZIYPHCMT-AWEZNQCLSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534992
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534994
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848272
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 51483799
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902864
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758516
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718330
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718329
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362881

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate (CID 7599860) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate is COc1ccccc1CC(=O)O[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate?
The InChIKey is WPSDVGZIYPHCMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-20(16-9-5-6-10-17(16)22-13)21(24)14(2)26-19(23)12-15-8-4-7-11-18(15)25-3/h4-11,14,22H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate has a molecular weight of 351.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate is sourced from PubChem (CID 7599860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).