methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

C24H24BrN3O8 — CID 17273117

About methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 17273117) has the molecular formula C24H24BrN3O8 and a molecular weight of 562.37 g/mol. Its IUPAC name is methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

• Compound Name: methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
• PubChem CID: 17273117
• Molecular Formula: C24H24BrN3O8
• Molecular Weight: 562.37 g/mol
• Exact Mass: 561.07
• IUPAC Name: methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
• SMILES: COC(=O)CC1=C(C(=O)OC)C2(C(=O)N(CC(=O)OC(C)(C)C)c3ccc(Br)cc32)C(C#N)=C(N)O1
• InChI: InChI=1S/C24H24BrN3O8/c1-23(2,3)36-18(30)11-28-15-7-6-12(25)8-13(15)24(22(28)32)14(10-26)20(27)35-16(9-17(29)33-4)19(24)21(31)34-5/h6-8H,9,11,27H2,1-5H3
• InChIKey: GLHSBGMQGWYYDX-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 158.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.37
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?

The IUPAC name of methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 17273117) is methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

What is the SMILES notation for methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?

The canonical SMILES for methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is COC(=O)CC1=C(C(=O)OC)C2(C(=O)N(CC(=O)OC(C)(C)C)c3ccc(Br)cc32)C(C#N)=C(N)O1.

What is the InChIKey of methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?

The InChIKey is GLHSBGMQGWYYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O8/c1-23(2,3)36-18(30)11-28-15-7-6-12(25)8-13(15)24(22(28)32)14(10-26)20(27)35-16(9-17(29)33-4)19(24)21(31)34-5/h6-8H,9,11,27H2,1-5H3.

What are the key properties of methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?

methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 562.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 17273117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).