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

C21H24N2O7 — CID 7046187

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

5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 7046187) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

• Compound Name: 5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
• PubChem CID: 7046187
• Molecular Formula: C21H24N2O7
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.16
• IUPAC Name: 5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
• SMILES: COCCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C21H24N2O7/c1-11(2)29-19(25)16-17(22)30-12(3)15(18(24)28-10-9-27-4)21(16)13-7-5-6-8-14(13)23-20(21)26/h5-8,11H,9-10,22H2,1-4H3,(H,23,26)/t21-/m0/s1
• InChIKey: FILKERVPAAZBMR-NRFANRHFSA-N
• XLogP: 1.49
• TPSA: 126.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The IUPAC name of 5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 7046187) is 5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

What is the SMILES notation for 5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

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

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

The InChIKey is FILKERVPAAZBMR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-11(2)29-19(25)16-17(22)30-12(3)15(18(24)28-10-9-27-4)21(16)13-7-5-6-8-14(13)23-20(21)26/h5-8,11H,9-10,22H2,1-4H3,(H,23,26)/t21-/m0/s1.

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

5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 416.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 7046187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).