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

C23H29NO6 — CID 17285447

IUPAC2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOc1ccc(OC)c(C2CC(=O)c3c([nH]c(C(=O)OCCOC(C)C)c3C)C2)c1
InChIInChI=1S/C23H29NO6/c1-13(2)29-8-9-30-23(26)22-14(3)21-18(24-22)10-15(11-19(21)25)17-12-16(27-4)6-7-20(17)28-5/h6-7,12-13,15,24H,8-11H2,1-5H3
InChIKeyYINDWEZTFOYUIS-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.83
Rot. Bonds8

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

2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 17285447) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID17285447
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOc1ccc(OC)c(C2CC(=O)c3c([nH]c(C(=O)OCCOC(C)C)c3C)C2)c1
InChIInChI=1S/C23H29NO6/c1-13(2)29-8-9-30-23(26)22-14(3)21-18(24-22)10-15(11-19(21)25)17-12-16(27-4)6-7-20(17)28-5/h6-7,12-13,15,24H,8-11H2,1-5H3
InChIKeyYINDWEZTFOYUIS-UHFFFAOYSA-N
XLogP3.83
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.83
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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Related Compounds

2-propoxyethyl (6R)-6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 7013861
cyclohexyl (6R)-6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 1267610
butyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380016
butyl 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380018
ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285661
butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 5309717
(4-methoxyphenyl)methyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774616
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866785
2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774588
2-methoxyethyl 6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15992348
[(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285625
2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123465

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 17285447) is 2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is COc1ccc(OC)c(C2CC(=O)c3c([nH]c(C(=O)OCCOC(C)C)c3C)C2)c1.
What is the InChIKey of 2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is YINDWEZTFOYUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-13(2)29-8-9-30-23(26)22-14(3)21-18(24-22)10-15(11-19(21)25)17-12-16(27-4)6-7-20(17)28-5/h6-7,12-13,15,24H,8-11H2,1-5H3.
What are the key properties of 2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
2-propan-2-yloxyethyl 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 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 17285447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).