ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol

C23H22N2O9 — CID 161379320

IUPACethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol
SMILESCCOC(=O)c1cc2c(C=O)c(O)ccc2[nH]1.CO.O=Cc1c(O)ccc2[nH]c(C(=O)O)cc12
InChIInChI=1S/C12H11NO4.C10H7NO4.CH4O/c1-2-17-12(16)10-5-7-8(6-14)11(15)4-3-9(7)13-10;12-4-6-5-3-8(10(14)15)11-7(5)1-2-9(6)13;1-2/h3-6,13,15H,2H2,1H3;1-4,11,13H,(H,14,15);2H,1H3
InChIKeyVRMWMWNSBLWXOJ-UHFFFAOYSA-N
MW470.43 g/mol
LogP2.86
Rot. Bonds5

About ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol

ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol (PubChem CID 161379320) has the molecular formula C23H22N2O9 and a molecular weight of 470.43 g/mol. Its IUPAC name is ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol.

Molecular Properties

Compound Nameethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol
PubChem CID161379320
Molecular FormulaC23H22N2O9
Molecular Weight470.43 g/mol
Exact Mass470.13
IUPAC Nameethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol
SMILESCCOC(=O)c1cc2c(C=O)c(O)ccc2[nH]1.CO.O=Cc1c(O)ccc2[nH]c(C(=O)O)cc12
InChIInChI=1S/C12H11NO4.C10H7NO4.CH4O/c1-2-17-12(16)10-5-7-8(6-14)11(15)4-3-9(7)13-10;12-4-6-5-3-8(10(14)15)11-7(5)1-2-9(6)13;1-2/h3-6,13,15H,2H2,1H3;1-4,11,13H,(H,14,15);2H,1H3
InChIKeyVRMWMWNSBLWXOJ-UHFFFAOYSA-N
XLogP2.86
TPSA190.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
CID 11064318
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
4-ethyl-5-methyl-1H-indole-2-carboxylic acid
CID 21396319
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
sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide
CID 158420431
ethyl 4-methyl-6-phenylmethoxy-1H-indole-2-carboxylate
CID 22720009
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol?
The IUPAC name of ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol (CID 161379320) is ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol.
What is the SMILES notation for ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol?
The canonical SMILES for ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol is CCOC(=O)c1cc2c(C=O)c(O)ccc2[nH]1.CO.O=Cc1c(O)ccc2[nH]c(C(=O)O)cc12.
What is the InChIKey of ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol?
The InChIKey is VRMWMWNSBLWXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4.C10H7NO4.CH4O/c1-2-17-12(16)10-5-7-8(6-14)11(15)4-3-9(7)13-10;12-4-6-5-3-8(10(14)15)11-7(5)1-2-9(6)13;1-2/h3-6,13,15H,2H2,1H3;1-4,11,13H,(H,14,15);2H,1H3.
What are the key properties of ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol?
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol has a molecular weight of 470.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol is sourced from PubChem (CID 161379320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).