2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate

C16H17NO5 — CID 82214170

IUPAC2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate
SMILESCCCOC(=O)c1ccc2[nH]c(C(=O)OCC)c(C=O)c2c1
InChIInChI=1S/C16H17NO5/c1-3-7-22-15(19)10-5-6-13-11(8-10)12(9-18)14(17-13)16(20)21-4-2/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyZUZMLZMRLTWFGD-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.72
Rot. Bonds6

About 2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate

2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate (PubChem CID 82214170) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate
PubChem CID82214170
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate
SMILESCCCOC(=O)c1ccc2[nH]c(C(=O)OCC)c(C=O)c2c1
InChIInChI=1S/C16H17NO5/c1-3-7-22-15(19)10-5-6-13-11(8-10)12(9-18)14(17-13)16(20)21-4-2/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyZUZMLZMRLTWFGD-UHFFFAOYSA-N
XLogP2.72
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
propyl 2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 7109613
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
diethyl 6-propyl-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
CID 22025388
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
CID 11064318
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate
CID 59762423
ethyl 5,8-dimethyl-9H-carbazole-3-carboxylate
CID 165353814
ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
CID 3301707
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate?
The IUPAC name of 2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate (CID 82214170) is 2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate?
The canonical SMILES for 2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate is CCCOC(=O)c1ccc2[nH]c(C(=O)OCC)c(C=O)c2c1.
What is the InChIKey of 2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate?
The InChIKey is ZUZMLZMRLTWFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-7-22-15(19)10-5-6-13-11(8-10)12(9-18)14(17-13)16(20)21-4-2/h5-6,8-9,17H,3-4,7H2,1-2H3.
What are the key properties of 2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate?
2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate has a molecular weight of 303.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate is sourced from PubChem (CID 82214170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).