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

C21H29NO5 — CID 23074769

IUPAC1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCCCOC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C21H29NO5/c1-3-12-26-20(23)19-13-16-6-4-5-7-18(16)22(19)21(24)27-14-15-8-10-17(25-2)11-9-15/h8-11,16,18-19H,3-7,12-14H2,1-2H3
InChIKeyIUUWKJOHGIDNKW-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.92
Rot. Bonds6

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

1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 23074769) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID23074769
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCCCOC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C21H29NO5/c1-3-12-26-20(23)19-13-16-6-4-5-7-18(16)22(19)21(24)27-14-15-8-10-17(25-2)11-9-15/h8-11,16,18-19H,3-7,12-14H2,1-2H3
InChIKeyIUUWKJOHGIDNKW-UHFFFAOYSA-N
XLogP3.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 23074769) is 1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is CCCOC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of 1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is IUUWKJOHGIDNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-3-12-26-20(23)19-13-16-6-4-5-7-18(16)22(19)21(24)27-14-15-8-10-17(25-2)11-9-15/h8-11,16,18-19H,3-7,12-14H2,1-2H3.
What are the key properties of 1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 23074769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).