ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate

C33H25N3O6S — CID 18867412

About ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 18867412) has the molecular formula C33H25N3O6S and a molecular weight of 591.64 g/mol. Its IUPAC name is ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 18867412
• Molecular Formula: C33H25N3O6S
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.15
• IUPAC Name: ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)nc1C
• InChI: InChI=1S/C33H25N3O6S/c1-4-41-30(39)28-19(3)34-32(43-28)36-29(38)27-25(26(37)21-9-5-8-12-24(21)42-27)33(36)22-10-6-7-11-23(22)35(31(33)40)17-20-15-13-18(2)14-16-20/h5-16H,4,17H2,1-3H3
• InChIKey: GQYBOPJJTJDYJI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 110.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate (CID 18867412) is ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)nc1C.

What is the InChIKey of ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is GQYBOPJJTJDYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O6S/c1-4-41-30(39)28-19(3)34-32(43-28)36-29(38)27-25(26(37)21-9-5-8-12-24(21)42-27)33(36)22-10-6-7-11-23(22)35(31(33)40)17-20-15-13-18(2)14-16-20/h5-16H,4,17H2,1-3H3.

What are the key properties of ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate?

ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 591.64 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18867412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).