1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate

C21H21NO7 — CID 11234949

IUPAC1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2cc(OC)c(OC)c(OC)c2n1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO7/c1-25-16-11-14-10-15(20(23)28-4)22(17(14)19(27-3)18(16)26-2)21(24)29-12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKeyVCMIVIHCGQUFQB-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.64
Rot. Bonds6

About 1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate (PubChem CID 11234949) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate
PubChem CID11234949
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2cc(OC)c(OC)c(OC)c2n1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO7/c1-25-16-11-14-10-15(20(23)28-4)22(17(14)19(27-3)18(16)26-2)21(24)29-12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKeyVCMIVIHCGQUFQB-UHFFFAOYSA-N
XLogP3.64
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate
CID 101377276
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
methyl 1-benzyl-4-(1-benzyl-5,6-dimethoxy-2-methoxycarbonylindol-4-yl)-5,6-dimethoxyindole-2-carboxylate
CID 25140716
methyl 5-methoxy-1-methyl-4-phenylmethoxyindole-2-carboxylate
CID 10404037
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
CID 11082404
5,6,7-trimethoxy-1-methylindole-2-carbonyl chloride
CID 10802949

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate (CID 11234949) is 1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate is COC(=O)c1cc2cc(OC)c(OC)c(OC)c2n1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate?
The InChIKey is VCMIVIHCGQUFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-25-16-11-14-10-15(20(23)28-4)22(17(14)19(27-3)18(16)26-2)21(24)29-12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3.
What are the key properties of 1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate has a molecular weight of 399.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate is sourced from PubChem (CID 11234949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).