(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate

C13H10N2O7 — CID 10662398

IUPAC(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)COC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H10N2O7/c1-21-11(16)6-22-13(18)12(17)9-5-14-10-3-2-7(15(19)20)4-8(9)10/h2-5,14H,6H2,1H3
InChIKeyGYESIDXRQOWGRQ-UHFFFAOYSA-N
MW306.23 g/mol
LogP0.98
Rot. Bonds5

About (2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate

(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate (PubChem CID 10662398) has the molecular formula C13H10N2O7 and a molecular weight of 306.23 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate
PubChem CID10662398
Molecular FormulaC13H10N2O7
Molecular Weight306.23 g/mol
Exact Mass306.05
IUPAC Name(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)COC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H10N2O7/c1-21-11(16)6-22-13(18)12(17)9-5-14-10-3-2-7(15(19)20)4-8(9)10/h2-5,14H,6H2,1H3
InChIKeyGYESIDXRQOWGRQ-UHFFFAOYSA-N
XLogP0.98
TPSA128.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)butan-1-one
CID 62679540
2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid
CID 119189413
2-(5-nitro-1H-indol-3-yl)-2-oxo-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 11609306
methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate
CID 125474614
6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid
CID 119220047
2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline
CID 143672301
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492898
5-nitro-N-[2-(2H-tetrazol-5-yl)propyl]-1H-indole-3-carboxamide
CID 75523052
cycloheptyl-(5-nitro-1H-indol-3-yl)methanone
CID 62587035

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of (2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate (CID 10662398) is (2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate is COC(=O)COC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of (2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is GYESIDXRQOWGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O7/c1-21-11(16)6-22-13(18)12(17)9-5-14-10-3-2-7(15(19)20)4-8(9)10/h2-5,14H,6H2,1H3.
What are the key properties of (2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate?
(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 306.23 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 10662398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).