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

C22H31NO5 — CID 23074805

IUPAC2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C22H31NO5/c1-3-4-13-27-21(24)20-14-17-7-5-6-8-19(17)23(20)22(25)28-15-16-9-11-18(26-2)12-10-16/h9-12,17,19-20H,3-8,13-15H2,1-2H3
InChIKeyVBDDWMMBDSSDSE-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.31
Rot. Bonds7

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

2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 23074805) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID23074805
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C22H31NO5/c1-3-4-13-27-21(24)20-14-17-7-5-6-8-19(17)23(20)22(25)28-15-16-9-11-18(26-2)12-10-16/h9-12,17,19-20H,3-8,13-15H2,1-2H3
InChIKeyVBDDWMMBDSSDSE-UHFFFAOYSA-N
XLogP4.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 23074805) is 2-O-butyl 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-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is CCCCOC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of 2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is VBDDWMMBDSSDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-3-4-13-27-21(24)20-14-17-7-5-6-8-19(17)23(20)22(25)28-15-16-9-11-18(26-2)12-10-16/h9-12,17,19-20H,3-8,13-15H2,1-2H3.
What are the key properties of 2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 389.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 23074805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).