2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C22H27NO4 — CID 17285537

IUPAC2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(CC)cc1)C2
InChIInChI=1S/C22H27NO4/c1-4-15-6-8-16(9-7-15)17-12-18-20(19(24)13-17)14(3)21(23-18)22(25)27-11-10-26-5-2/h6-9,17,23H,4-5,10-13H2,1-3H3
InChIKeyZSAMXYNIZJBBPY-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.99
Rot. Bonds7

About 2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 17285537) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID17285537
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(CC)cc1)C2
InChIInChI=1S/C22H27NO4/c1-4-15-6-8-16(9-7-15)17-12-18-20(19(24)13-17)14(3)21(23-18)22(25)27-11-10-26-5-2/h6-9,17,23H,4-5,10-13H2,1-3H3
InChIKeyZSAMXYNIZJBBPY-UHFFFAOYSA-N
XLogP3.99
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285510
benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645015
butan-2-yl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285513
2-methoxyethyl 6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15992348
butyl 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380018
2-phenoxyethyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123447
benzyl (6R)-6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645017
benzyl 6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15989911
benzyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645007
2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285585
butyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380016
methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 3241795

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of 2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 17285537) is 2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(CC)cc1)C2.
What is the InChIKey of 2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is ZSAMXYNIZJBBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-15-6-8-16(9-7-15)17-12-18-20(19(24)13-17)14(3)21(23-18)22(25)27-11-10-26-5-2/h6-9,17,23H,4-5,10-13H2,1-3H3.
What are the key properties of 2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 17285537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).