1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate

C19H17NO5 — CID 14787875

IUPAC1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate
SMILESCOC(=O)c1cn(C(=O)OCc2ccccc2)c2cc(OC)ccc12
InChIInChI=1S/C19H17NO5/c1-23-14-8-9-15-16(18(21)24-2)11-20(17(15)10-14)19(22)25-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeySHACEZDXNVJBJJ-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.62
Rot. Bonds4

About 1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate (PubChem CID 14787875) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate
PubChem CID14787875
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate
SMILESCOC(=O)c1cn(C(=O)OCc2ccccc2)c2cc(OC)ccc12
InChIInChI=1S/C19H17NO5/c1-23-14-8-9-15-16(18(21)24-2)11-20(17(15)10-14)19(22)25-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeySHACEZDXNVJBJJ-UHFFFAOYSA-N
XLogP3.62
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate (CID 14787875) is 1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate is COC(=O)c1cn(C(=O)OCc2ccccc2)c2cc(OC)ccc12.
What is the InChIKey of 1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate?
The InChIKey is SHACEZDXNVJBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-23-14-8-9-15-16(18(21)24-2)11-20(17(15)10-14)19(22)25-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of 1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 6-methoxyindole-1,3-dicarboxylate is sourced from PubChem (CID 14787875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).