[acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate

C21H21NO5 — CID 70621341

IUPAC[acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)OC(OC(C)=O)c3ccccc3)c2c1
InChIInChI=1S/C21H21NO5/c1-13-17(18-11-16(25-3)9-10-19(18)22-13)12-20(24)27-21(26-14(2)23)15-7-5-4-6-8-15/h4-11,21-22H,12H2,1-3H3
InChIKeyRMVMKULEJFCYLF-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.83
Rot. Bonds6

About [acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate

[acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate (PubChem CID 70621341) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate
PubChem CID70621341
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)OC(OC(C)=O)c3ccccc3)c2c1
InChIInChI=1S/C21H21NO5/c1-13-17(18-11-16(25-3)9-10-19(18)22-13)12-20(24)27-21(26-14(2)23)15-7-5-4-6-8-15/h4-11,21-22H,12H2,1-3H3
InChIKeyRMVMKULEJFCYLF-UHFFFAOYSA-N
XLogP3.83
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212099
2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142423
1-phenylethyl 2-(5-methoxy-1H-indol-3-yl)acetate
CID 78873695
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 113212201
N-(2,5-dimethoxyphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212208
N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 140634498
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
[(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate
CID 59999368
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
N-(3,4-dichlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212248
(3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid
CID 20779523
N-cyclohexyl-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212089

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate?
The IUPAC name of [acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate (CID 70621341) is [acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate.
What is the SMILES notation for [acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate?
The canonical SMILES for [acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate is COc1ccc2[nH]c(C)c(CC(=O)OC(OC(C)=O)c3ccccc3)c2c1.
What is the InChIKey of [acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate?
The InChIKey is RMVMKULEJFCYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13-17(18-11-16(25-3)9-10-19(18)22-13)12-20(24)27-21(26-14(2)23)15-7-5-4-6-8-15/h4-11,21-22H,12H2,1-3H3.
What are the key properties of [acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate?
[acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate has a molecular weight of 367.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 70621341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).