[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate

C19H16N2O6 — CID 16958586

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6/c1-12-19(15-4-2-3-5-16(15)20-12)17(22)10-27-18(23)11-26-14-8-6-13(7-9-14)21(24)25/h2-9,20H,10-11H2,1H3
InChIKeyUSSJJCYQUHMROZ-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.19
Rot. Bonds7

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate (PubChem CID 16958586) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
PubChem CID16958586
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6/c1-12-19(15-4-2-3-5-16(15)20-12)17(22)10-27-18(23)11-26-14-8-6-13(7-9-14)21(24)25/h2-9,20H,10-11H2,1H3
InChIKeyUSSJJCYQUHMROZ-UHFFFAOYSA-N
XLogP3.19
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791394
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821333
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853705
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355755
2-(4-acetylphenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7763763
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 47003724
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 7865660
1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone
CID 112828312
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2689685
1-(2-methyl-1H-indol-3-yl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885342
2-(3,4-dichlorophenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7751372
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate (CID 16958586) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is USSJJCYQUHMROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-12-19(15-4-2-3-5-16(15)20-12)17(22)10-27-18(23)11-26-14-8-6-13(7-9-14)21(24)25/h2-9,20H,10-11H2,1H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 368.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 16958586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).