5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C21H21BrN2O8 — CID 5123300

About 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 5123300) has the molecular formula C21H21BrN2O8 and a molecular weight of 509.31 g/mol. Its IUPAC name is 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

• Compound Name: 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
• PubChem CID: 5123300
• Molecular Formula: C21H21BrN2O8
• Molecular Weight: 509.31 g/mol
• Exact Mass: 508.05
• IUPAC Name: 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
• SMILES: CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC)=C(N)O1
• InChI: InChI=1S/C21H21BrN2O8/c1-4-30-14(25)9-13-15(19(27)31-5-2)21(16(17(23)32-13)18(26)29-3)11-8-10(22)6-7-12(11)24-20(21)28/h6-8H,4-5,9,23H2,1-3H3,(H,24,28)
• InChIKey: GJXAUQXONWGLIU-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 143.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.31
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The IUPAC name of 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 5123300) is 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

What is the SMILES notation for 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The canonical SMILES for 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC)=C(N)O1.

What is the InChIKey of 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The InChIKey is GJXAUQXONWGLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O8/c1-4-30-14(25)9-13-15(19(27)31-5-2)21(16(17(23)32-13)18(26)29-3)11-8-10(22)6-7-12(11)24-20(21)28/h6-8H,4-5,9,23H2,1-3H3,(H,24,28).

What are the key properties of 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 509.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 5123300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).