ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate

C13H13NO4 — CID 154727990

IUPACethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cccc(OC)c2c1C=O
InChIInChI=1S/C13H13NO4/c1-3-18-13(16)12-8(7-15)11-9(14-12)5-4-6-10(11)17-2/h4-7,14H,3H2,1-2H3
InChIKeyMUKLLEICKBMBQL-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.17
Rot. Bonds4

About ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate

ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate (PubChem CID 154727990) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate
PubChem CID154727990
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cccc(OC)c2c1C=O
InChIInChI=1S/C13H13NO4/c1-3-18-13(16)12-8(7-15)11-9(14-12)5-4-6-10(11)17-2/h4-7,14H,3H2,1-2H3
InChIKeyMUKLLEICKBMBQL-UHFFFAOYSA-N
XLogP2.17
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
CID 3301707
ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate
CID 4023028
ethyl 7-fluoro-3-formyl-1H-indole-2-carboxylate
CID 4580008
ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate
CID 3366220
N-acetyl-3-formyl-5-methoxy-4-oxo-1H-quinoline-2-carboxamide
CID 20977871
ethyl 4-fluoro-3-hydroxy-1H-indole-2-carboxylate
CID 54706936
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
bis(4-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 143294111
ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
CID 67053486
ethyl 4-bromo-3-hydroxy-1H-indole-2-carboxylate
CID 54708469

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate (CID 154727990) is ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cccc(OC)c2c1C=O.
What is the InChIKey of ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate?
The InChIKey is MUKLLEICKBMBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-13(16)12-8(7-15)11-9(14-12)5-4-6-10(11)17-2/h4-7,14H,3H2,1-2H3.
What are the key properties of ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate?
ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 154727990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).