1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate

C17H19NO6 — CID 138978638

IUPAC1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate
SMILESCOC(=O)c1c(C(=O)OC)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H19NO6/c1-17(2,3)24-16(21)18-11-9-7-6-8-10(11)12(14(19)22-4)13(18)15(20)23-5/h6-9H,1-5H3
InChIKeyAJJVOJQBDYLWHE-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.00
Rot. Bonds2

About 1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate

1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate (PubChem CID 138978638) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate
PubChem CID138978638
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate
SMILESCOC(=O)c1c(C(=O)OC)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H19NO6/c1-17(2,3)24-16(21)18-11-9-7-6-8-10(11)12(14(19)22-4)13(18)15(20)23-5/h6-9H,1-5H3
InChIKeyAJJVOJQBDYLWHE-UHFFFAOYSA-N
XLogP3.00
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.00
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-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate (CID 138978638) is 1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate is COC(=O)c1c(C(=O)OC)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of 1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate?
The InChIKey is AJJVOJQBDYLWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-17(2,3)24-16(21)18-11-9-7-6-8-10(11)12(14(19)22-4)13(18)15(20)23-5/h6-9H,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate?
1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate has a molecular weight of 333.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate is sourced from PubChem (CID 138978638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).