ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate

C12H11NO4 — CID 11064318

IUPACethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C=O)c(O)ccc2[nH]1
InChIInChI=1S/C12H11NO4/c1-2-17-12(16)10-5-7-8(6-14)11(15)4-3-9(7)13-10/h3-6,13,15H,2H2,1H3
InChIKeyBXDMDTIWCOFHOT-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.86
Rot. Bonds3

About ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate

ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate (PubChem CID 11064318) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
PubChem CID11064318
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Nameethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C=O)c(O)ccc2[nH]1
InChIInChI=1S/C12H11NO4/c1-2-17-12(16)10-5-7-8(6-14)11(15)4-3-9(7)13-10/h3-6,13,15H,2H2,1H3
InChIKeyBXDMDTIWCOFHOT-UHFFFAOYSA-N
XLogP1.86
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol
CID 161379320
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 22425219
2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate
CID 82214170
diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
CID 45379992
ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate
CID 158792265
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 4-(cyclobutylmethoxy)-1H-indole-2-carboxylate
CID 66841782
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate (CID 11064318) is ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(C=O)c(O)ccc2[nH]1.
What is the InChIKey of ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate?
The InChIKey is BXDMDTIWCOFHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-17-12(16)10-5-7-8(6-14)11(15)4-3-9(7)13-10/h3-6,13,15H,2H2,1H3.
What are the key properties of ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate?
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 11064318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).