2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C20H27NO5 — CID 23074791

IUPAC2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCCOC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C20H27NO5/c1-3-25-19(22)18-12-15-6-4-5-7-17(15)21(18)20(23)26-13-14-8-10-16(24-2)11-9-14/h8-11,15,17-18H,3-7,12-13H2,1-2H3
InChIKeyXFZMSFGLPCITJD-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.53
Rot. Bonds5

About 2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 23074791) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID23074791
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCCOC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C20H27NO5/c1-3-25-19(22)18-12-15-6-4-5-7-17(15)21(18)20(23)26-13-14-8-10-16(24-2)11-9-14/h8-11,15,17-18H,3-7,12-13H2,1-2H3
InChIKeyXFZMSFGLPCITJD-UHFFFAOYSA-N
XLogP3.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 23074791) is 2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is CCOC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of 2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is XFZMSFGLPCITJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-3-25-19(22)18-12-15-6-4-5-7-17(15)21(18)20(23)26-13-14-8-10-16(24-2)11-9-14/h8-11,15,17-18H,3-7,12-13H2,1-2H3.
What are the key properties of 2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 23074791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).