2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C23H29NO6 — CID 5214133

IUPAC2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)ccc1OC)C2
InChIInChI=1S/C23H29NO6/c1-5-8-29-9-10-30-23(26)22-14(2)21-18(24-22)11-15(12-19(21)25)17-13-16(27-3)6-7-20(17)28-4/h6-7,13,15,24H,5,8-12H2,1-4H3
InChIKeyPYEYDJHUHJDFDQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.84
Rot. Bonds9

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

2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 5214133) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID5214133
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)ccc1OC)C2
InChIInChI=1S/C23H29NO6/c1-5-8-29-9-10-30-23(26)22-14(2)21-18(24-22)11-15(12-19(21)25)17-13-16(27-3)6-7-20(17)28-4/h6-7,13,15,24H,5,8-12H2,1-4H3
InChIKeyPYEYDJHUHJDFDQ-UHFFFAOYSA-N
XLogP3.84
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of 2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 5214133) is 2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for 2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for 2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)ccc1OC)C2.
What is the InChIKey of 2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is PYEYDJHUHJDFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-5-8-29-9-10-30-23(26)22-14(2)21-18(24-22)11-15(12-19(21)25)17-13-16(27-3)6-7-20(17)28-4/h6-7,13,15,24H,5,8-12H2,1-4H3.
What are the key properties of 2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 5214133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).