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

C21H21BrN2O6 — CID 17273108

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

3-O'-methyl 5-O'-prop-2-enyl 2'-amino-5-bromo-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 17273108) has the molecular formula C21H21BrN2O6 and a molecular weight of 477.31 g/mol. Its IUPAC name is 3-O'-methyl 5-O'-prop-2-enyl 2'-amino-5-bromo-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

• Compound Name: 3-O'-methyl 5-O'-prop-2-enyl 2'-amino-5-bromo-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• PubChem CID: 17273108
• Molecular Formula: C21H21BrN2O6
• Molecular Weight: 477.31 g/mol
• Exact Mass: 476.06
• IUPAC Name: 3-O'-methyl 5-O'-prop-2-enyl 2'-amino-5-bromo-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• SMILES: C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C12C(=O)N(CC)c1ccc(Br)cc12
• InChI: InChI=1S/C21H21BrN2O6/c1-5-9-29-19(26)15-11(3)30-17(23)16(18(25)28-4)21(15)13-10-12(22)7-8-14(13)24(6-2)20(21)27/h5,7-8,10H,1,6,9,23H2,2-4H3
• InChIKey: MIHZFLBXHWDPSV-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 108.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.31
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-O'-methyl 5-O'-prop-2-enyl 2'-amino-5-bromo-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate (CID 17273108) is 3-O'-methyl 5-O'-prop-2-enyl 2'-amino-5-bromo-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate.

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

The canonical SMILES for 3-O'-methyl 5-O'-prop-2-enyl 2'-amino-5-bromo-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C12C(=O)N(CC)c1ccc(Br)cc12.

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

The InChIKey is MIHZFLBXHWDPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O6/c1-5-9-29-19(26)15-11(3)30-17(23)16(18(25)28-4)21(15)13-10-12(22)7-8-14(13)24(6-2)20(21)27/h5,7-8,10H,1,6,9,23H2,2-4H3.

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

3-O'-methyl 5-O'-prop-2-enyl 2'-amino-5-bromo-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 477.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O'-methyl 5-O'-prop-2-enyl 2'-amino-5-bromo-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 17273108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).