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

C22H23N3O7 — CID 3242178

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

3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 3242178) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

• Compound Name: 3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• PubChem CID: 3242178
• Molecular Formula: C22H23N3O7
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.15
• IUPAC Name: 3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• SMILES: C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)N(CC(N)=O)c1ccccc12
• InChI: InChI=1S/C22H23N3O7/c1-4-10-31-19(27)16-12(3)32-18(24)17(20(28)30-5-2)22(16)13-8-6-7-9-14(13)25(21(22)29)11-15(23)26/h4,6-9H,1,5,10-11,24H2,2-3H3,(H2,23,26)
• InChIKey: ZXDXIRCEHKWLHJ-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 151.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate (CID 3242178) is 3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate.

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

The canonical SMILES for 3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)N(CC(N)=O)c1ccccc12.

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

The InChIKey is ZXDXIRCEHKWLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-4-10-31-19(27)16-12(3)32-18(24)17(20(28)30-5-2)22(16)13-8-6-7-9-14(13)25(21(22)29)11-15(23)26/h4,6-9H,1,5,10-11,24H2,2-3H3,(H2,23,26).

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

3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 441.44 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 3242178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).