ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate

C12H12N2O5 — CID 141442402

IUPACethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-3-19-12(15)10-11(14(16)17)8-6-7(18-2)4-5-9(8)13-10/h4-6,13H,3H2,1-2H3
InChIKeyHZYDPTMXZXRVIN-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.26
Rot. Bonds4

About ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate

ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate (PubChem CID 141442402) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
PubChem CID141442402
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Nameethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-3-19-12(15)10-11(14(16)17)8-6-7(18-2)4-5-9(8)13-10/h4-6,13H,3H2,1-2H3
InChIKeyHZYDPTMXZXRVIN-UHFFFAOYSA-N
XLogP2.26
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671
ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
CID 53337739
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate
CID 10356065
ethyl 3-(6-methoxy-2-oxo-1H-quinolin-4-yl)triazole-4-carboxylate
CID 155927166
(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
CID 98007479
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate (CID 141442402) is ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1[N+](=O)[O-].
What is the InChIKey of ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate?
The InChIKey is HZYDPTMXZXRVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-3-19-12(15)10-11(14(16)17)8-6-7(18-2)4-5-9(8)13-10/h4-6,13H,3H2,1-2H3.
What are the key properties of ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate?
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate has a molecular weight of 264.24 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 141442402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).