(2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

C21H23NO4 — CID 35796891

IUPAC(2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCOc1ccc(C(C)=O)c(O[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1
InChIInChI=1S/C21H23NO4/c1-13-11-16-7-5-6-8-19(16)22(13)21(24)15(3)26-20-12-17(25-4)9-10-18(20)14(2)23/h5-10,12-13,15H,11H2,1-4H3/t13-,15+/m1/s1
InChIKeyYVEWAMLBQICNRA-HIFRSBDPSA-N
MW353.42 g/mol
LogP3.64
Rot. Bonds5

About (2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

(2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 35796891) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID35796891
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCOc1ccc(C(C)=O)c(O[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1
InChIInChI=1S/C21H23NO4/c1-13-11-16-7-5-6-8-19(16)22(13)21(24)15(3)26-20-12-17(25-4)9-10-18(20)14(2)23/h5-10,12-13,15H,11H2,1-4H3/t13-,15+/m1/s1
InChIKeyYVEWAMLBQICNRA-HIFRSBDPSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7549141
4-methyl-2-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzamide
CID 75865755
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92685321
2-(4-bromophenoxy)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 42968436
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 46772889
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986020
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7485583
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 8904879
(2R)-2-(3-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
CID 28635809
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665203
2-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-4-methoxybenzamide
CID 31038832
4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
CID 81302118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (CID 35796891) is (2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is COc1ccc(C(C)=O)c(O[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1.
What is the InChIKey of (2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is YVEWAMLBQICNRA-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-11-16-7-5-6-8-19(16)22(13)21(24)15(3)26-20-12-17(25-4)9-10-18(20)14(2)23/h5-10,12-13,15H,11H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of (2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
(2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 353.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 35796891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).