methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate

C20H19NO3 — CID 162402063

IUPACmethyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)c1cc2ccccc2n1C(C)=O
InChIInChI=1S/C20H19NO3/c1-14(22)21-18-11-7-6-10-16(18)13-19(21)17(20(23)24-2)12-15-8-4-3-5-9-15/h3-11,13,17H,12H2,1-2H3
InChIKeyAEOUWPMZWQIRTG-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.80
Rot. Bonds4

About methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate

methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate (PubChem CID 162402063) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate
PubChem CID162402063
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namemethyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)c1cc2ccccc2n1C(C)=O
InChIInChI=1S/C20H19NO3/c1-14(22)21-18-11-7-6-10-16(18)13-19(21)17(20(23)24-2)12-15-8-4-3-5-9-15/h3-11,13,17H,12H2,1-2H3
InChIKeyAEOUWPMZWQIRTG-UHFFFAOYSA-N
XLogP3.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-benzyl-4-oxobutanoate
CID 10608348
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567
(2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid
CID 22796013
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate (CID 162402063) is methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)c1cc2ccccc2n1C(C)=O.
What is the InChIKey of methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate?
The InChIKey is AEOUWPMZWQIRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-14(22)21-18-11-7-6-10-16(18)13-19(21)17(20(23)24-2)12-15-8-4-3-5-9-15/h3-11,13,17H,12H2,1-2H3.
What are the key properties of methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate?
methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate has a molecular weight of 321.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 162402063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).