1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate

C18H25NO6 — CID 11131902

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)c2cc(OC)c(OC)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-10-11-8-13(22-5)14(23-6)9-12(11)19(15(10)16(20)24-7)17(21)25-18(2,3)4/h8-10,15H,1-7H3/t10-,15+/m1/s1
InChIKeyXGIYGLBVQFRGSR-BMIGLBTASA-N
MW351.40 g/mol
LogP3.10
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate (PubChem CID 11131902) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate
PubChem CID11131902
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)c2cc(OC)c(OC)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-10-11-8-13(22-5)14(23-6)9-12(11)19(15(10)16(20)24-7)17(21)25-18(2,3)4/h8-10,15H,1-7H3/t10-,15+/m1/s1
InChIKeyXGIYGLBVQFRGSR-BMIGLBTASA-N
XLogP3.10
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate (CID 11131902) is 1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate is COC(=O)[C@@H]1[C@H](C)c2cc(OC)c(OC)cc2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate?
The InChIKey is XGIYGLBVQFRGSR-BMIGLBTASA-N. The full InChI is InChI=1S/C18H25NO6/c1-10-11-8-13(22-5)14(23-6)9-12(11)19(15(10)16(20)24-7)17(21)25-18(2,3)4/h8-10,15H,1-7H3/t10-,15+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate is sourced from PubChem (CID 11131902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).