[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate

C21H19NO5 — CID 38566652

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate
SMILESCc1ccc2[nH]c(C)c(CC(=O)OCC(=O)c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C21H19NO5/c1-12-3-5-17-16(7-12)15(13(2)22-17)9-21(24)25-10-18(23)14-4-6-19-20(8-14)27-11-26-19/h3-8,22H,9-11H2,1-2H3
InChIKeyORTKFRXNAYVMNN-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.48
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate (PubChem CID 38566652) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate
PubChem CID38566652
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate
SMILESCc1ccc2[nH]c(C)c(CC(=O)OCC(=O)c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C21H19NO5/c1-12-3-5-17-16(7-12)15(13(2)22-17)9-21(24)25-10-18(23)14-4-6-19-20(8-14)27-11-26-19/h3-8,22H,9-11H2,1-2H3
InChIKeyORTKFRXNAYVMNN-UHFFFAOYSA-N
XLogP3.48
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013673
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837869
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535682
2-(1,3-benzodioxol-5-yloxy)-1-(4-methylphenyl)ethanone
CID 38114433
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 31117091
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326283
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212502
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9115744
N-(1,3-benzodioxol-5-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212238

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate (CID 38566652) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate is Cc1ccc2[nH]c(C)c(CC(=O)OCC(=O)c3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate?
The InChIKey is ORTKFRXNAYVMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-12-3-5-17-16(7-12)15(13(2)22-17)9-21(24)25-10-18(23)14-4-6-19-20(8-14)27-11-26-19/h3-8,22H,9-11H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate has a molecular weight of 365.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2,5-dimethyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 38566652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).