2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate

C21H21NO6 — CID 141154852

IUPAC2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)-c1ccc(C(=O)OC(C)(C)C)nc1C2
InChIInChI=1S/C21H21NO6/c1-21(2,3)28-20(25)16-7-6-12-13-10-15(19(24)27-5)14(18(23)26-4)8-11(13)9-17(12)22-16/h6-8,10H,9H2,1-5H3
InChIKeyYJBQFVIKTUZAKX-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.18
Rot. Bonds3

About 2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate

2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate (PubChem CID 141154852) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate
PubChem CID141154852
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)-c1ccc(C(=O)OC(C)(C)C)nc1C2
InChIInChI=1S/C21H21NO6/c1-21(2,3)28-20(25)16-7-6-12-13-10-15(19(24)27-5)14(18(23)26-4)8-11(13)9-17(12)22-16/h6-8,10H,9H2,1-5H3
InChIKeyYJBQFVIKTUZAKX-UHFFFAOYSA-N
XLogP3.18
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.18
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 2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate (CID 141154852) is 2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate is COC(=O)c1cc2c(cc1C(=O)OC)-c1ccc(C(=O)OC(C)(C)C)nc1C2.
What is the InChIKey of 2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate?
The InChIKey is YJBQFVIKTUZAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-21(2,3)28-20(25)16-7-6-12-13-10-15(19(24)27-5)14(18(23)26-4)8-11(13)9-17(12)22-16/h6-8,10H,9H2,1-5H3.
What are the key properties of 2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate?
2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 6-O,7-O-dimethyl 9H-indeno[2,1-b]pyridine-2,6,7-tricarboxylate is sourced from PubChem (CID 141154852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).