ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate

C14H16N2O6 — CID 57476190

IUPACethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCOC)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C14H16N2O6/c1-3-21-14(17)11-7-9-6-10(22-5-4-20-2)8-12(16(18)19)13(9)15-11/h6-8,15H,3-5H2,1-2H3
InChIKeyGAFKBUQNGKMGDX-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.28
Rot. Bonds7

About ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate

ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate (PubChem CID 57476190) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate
PubChem CID57476190
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Nameethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCOC)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C14H16N2O6/c1-3-21-14(17)11-7-9-6-10(22-5-4-20-2)8-12(16(18)19)13(9)15-11/h6-8,15H,3-5H2,1-2H3
InChIKeyGAFKBUQNGKMGDX-UHFFFAOYSA-N
XLogP2.28
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
CID 57476196
ethyl 7-amino-5-propoxy-1H-indole-2-carboxylate;methanol
CID 143825662
ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate
CID 59135848
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
ethyl 7-fluoro-5-methoxy-1H-indole-2-carboxylate
CID 168946890
ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate
CID 59428733
ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
CID 141488624
ethyl 5-amino-7-methoxy-1H-indole-2-carboxylate
CID 15231750
ethyl 6-chloro-7-fluoro-5-methoxy-1H-indole-2-carboxylate
CID 164549234
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
ethyl formate;7-nitro-5-propoxy-1H-indole
CID 174620749

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate (CID 57476190) is ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(OCCOC)cc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate?
The InChIKey is GAFKBUQNGKMGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-3-21-14(17)11-7-9-6-10(22-5-4-20-2)8-12(16(18)19)13(9)15-11/h6-8,15H,3-5H2,1-2H3.
What are the key properties of ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate?
ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 57476190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).