1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate

C20H19NO6 — CID 101377276

IUPAC1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2ccc(OC)c(OC)c2n1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO6/c1-24-16-10-9-14-11-15(19(22)26-3)21(17(14)18(16)25-2)20(23)27-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyDIMSZQUWQMHIEZ-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.63
Rot. Bonds5

About 1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate (PubChem CID 101377276) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate
PubChem CID101377276
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2ccc(OC)c(OC)c2n1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO6/c1-24-16-10-9-14-11-15(19(22)26-3)21(17(14)18(16)25-2)20(23)27-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyDIMSZQUWQMHIEZ-UHFFFAOYSA-N
XLogP3.63
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate
CID 11234949
methyl 5-methoxy-1-methyl-4-phenylmethoxyindole-2-carboxylate
CID 10404037
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
2-(3,4-dimethoxyphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464992
methyl 4,7-dimethoxy-1-methylindole-2-carboxylate
CID 4777665
[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335043
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
CID 11082404
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
benzyl 5-methoxy-2,3-dimethylindole-1-carboxylate
CID 102166837
benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate
CID 70092493
methyl 1-benzyl-4-(1-benzyl-5,6-dimethoxy-2-methoxycarbonylindol-4-yl)-5,6-dimethoxyindole-2-carboxylate
CID 25140716

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate (CID 101377276) is 1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate is COC(=O)c1cc2ccc(OC)c(OC)c2n1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate?
The InChIKey is DIMSZQUWQMHIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-24-16-10-9-14-11-15(19(22)26-3)21(17(14)18(16)25-2)20(23)27-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate has a molecular weight of 369.37 g/mol, XLogP of 3.63, 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 6,7-dimethoxyindole-1,2-dicarboxylate is sourced from PubChem (CID 101377276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).