6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate

C15H16BrNO5 — CID 169194497

IUPAC6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate
SMILESCCOC(=O)c1cc2c(cc1Br)C(C)(C(=O)OC)C(=O)N2C
InChIInChI=1S/C15H16BrNO5/c1-5-22-12(18)8-6-11-9(7-10(8)16)15(2,14(20)21-4)13(19)17(11)3/h6-7H,5H2,1-4H3
InChIKeyXWSHHTBXBHTGLC-UHFFFAOYSA-N
MW370.20 g/mol
LogP2.03
Rot. Bonds3

About 6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate (PubChem CID 169194497) has the molecular formula C15H16BrNO5 and a molecular weight of 370.20 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate
PubChem CID169194497
Molecular FormulaC15H16BrNO5
Molecular Weight370.20 g/mol
Exact Mass369.02
IUPAC Name6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate
SMILESCCOC(=O)c1cc2c(cc1Br)C(C)(C(=O)OC)C(=O)N2C
InChIInChI=1S/C15H16BrNO5/c1-5-22-12(18)8-6-11-9(7-10(8)16)15(2,14(20)21-4)13(19)17(11)3/h6-7H,5H2,1-4H3
InChIKeyXWSHHTBXBHTGLC-UHFFFAOYSA-N
XLogP2.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate (CID 169194497) is 6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate is CCOC(=O)c1cc2c(cc1Br)C(C)(C(=O)OC)C(=O)N2C.
What is the InChIKey of 6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate?
The InChIKey is XWSHHTBXBHTGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO5/c1-5-22-12(18)8-6-11-9(7-10(8)16)15(2,14(20)21-4)13(19)17(11)3/h6-7H,5H2,1-4H3.
What are the key properties of 6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate has a molecular weight of 370.20 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate is sourced from PubChem (CID 169194497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).