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

C21H22N2O9 — CID 3832418

IUPAC3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCOCCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H22N2O9/c1-28-8-9-31-19(26)16-17(22)32-13(10-14(24)29-2)15(18(25)30-3)21(16)11-6-4-5-7-12(11)23-20(21)27/h4-7H,8-10,22H2,1-3H3,(H,23,27)
InChIKeyLFOXYGOHYUCZKB-UHFFFAOYSA-N
MW446.41 g/mol
LogP0.26
Rot. Bonds7

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

3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 3832418) has the molecular formula C21H22N2O9 and a molecular weight of 446.41 g/mol. Its IUPAC name is 3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID3832418
Molecular FormulaC21H22N2O9
Molecular Weight446.41 g/mol
Exact Mass446.13
IUPAC Name3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCOCCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H22N2O9/c1-28-8-9-31-19(26)16-17(22)32-13(10-14(24)29-2)15(18(25)30-3)21(16)11-6-4-5-7-12(11)23-20(21)27/h4-7H,8-10,22H2,1-3H3,(H,23,27)
InChIKeyLFOXYGOHYUCZKB-UHFFFAOYSA-N
XLogP0.26
TPSA152.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 3832418) is 3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is COCCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)C12C(=O)Nc1ccccc12.
What is the InChIKey of 3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is LFOXYGOHYUCZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O9/c1-28-8-9-31-19(26)16-17(22)32-13(10-14(24)29-2)15(18(25)30-3)21(16)11-6-4-5-7-12(11)23-20(21)27/h4-7H,8-10,22H2,1-3H3,(H,23,27).
What are the key properties of 3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 446.41 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 3832418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).