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

C20H20N2O8 — CID 1215713

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

3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 1215713) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is 3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

• Compound Name: 3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
• PubChem CID: 1215713
• Molecular Formula: C20H20N2O8
• Molecular Weight: 416.39 g/mol
• Exact Mass: 416.12
• IUPAC Name: 3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C20H20N2O8/c1-4-29-18(25)15-16(21)30-12(9-13(23)27-2)14(17(24)28-3)20(15)10-7-5-6-8-11(10)22-19(20)26/h5-8H,4,9,21H2,1-3H3,(H,22,26)/t20-/m0/s1
• InChIKey: SQSWYEVKAQOAIG-FQEVSTJZSA-N
• XLogP: 0.63
• TPSA: 143.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.39
LogP ≤ 5	0.63
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 3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The IUPAC name of 3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 1215713) is 3-O'-ethyl 5-O'-methyl (3S)-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'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The canonical SMILES for 3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@]12C(=O)Nc1ccccc12.

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

The InChIKey is SQSWYEVKAQOAIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-4-29-18(25)15-16(21)30-12(9-13(23)27-2)14(17(24)28-3)20(15)10-7-5-6-8-11(10)22-19(20)26/h5-8H,4,9,21H2,1-3H3,(H,22,26)/t20-/m0/s1.

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

3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 416.39 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 1215713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).