1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate

C25H23NO7 — CID 5461482

IUPAC1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(OC(=O)c3ccccc3)C=CC(=O)C[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO7/c1-31-23(29)20-15-25(33-22(28)18-10-6-3-7-11-18)13-12-19(27)14-21(25)26(20)24(30)32-16-17-8-4-2-5-9-17/h2-13,20-21H,14-16H2,1H3/t20-,21-,25+/m0/s1
InChIKeyZRLYQEPJZMJGRU-STWLZBDKSA-N
MW449.46 g/mol
LogP3.06
Rot. Bonds5

About 1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate (PubChem CID 5461482) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
PubChem CID5461482
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(OC(=O)c3ccccc3)C=CC(=O)C[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO7/c1-31-23(29)20-15-25(33-22(28)18-10-6-3-7-11-18)13-12-19(27)14-21(25)26(20)24(30)32-16-17-8-4-2-5-9-17/h2-13,20-21H,14-16H2,1H3/t20-,21-,25+/m0/s1
InChIKeyZRLYQEPJZMJGRU-STWLZBDKSA-N
XLogP3.06
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate (CID 5461482) is 1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@]2(OC(=O)c3ccccc3)C=CC(=O)C[C@@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate?
The InChIKey is ZRLYQEPJZMJGRU-STWLZBDKSA-N. The full InChI is InChI=1S/C25H23NO7/c1-31-23(29)20-15-25(33-22(28)18-10-6-3-7-11-18)13-12-19(27)14-21(25)26(20)24(30)32-16-17-8-4-2-5-9-17/h2-13,20-21H,14-16H2,1H3/t20-,21-,25+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate has a molecular weight of 449.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 5461482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).