prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate

C35H27N3O6S — CID 18869441

About prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate

prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 18869441) has the molecular formula C35H27N3O6S and a molecular weight of 617.68 g/mol. Its IUPAC name is prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-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: prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 18869441
• Molecular Formula: C35H27N3O6S
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.16
• IUPAC Name: prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C23C(=O)N(Cc2cccc(C)c2)c2ccccc23)nc1C
• InChI: InChI=1S/C35H27N3O6S/c1-5-15-43-32(41)30-21(4)36-34(45-30)38-31(40)29-27(28(39)23-17-20(3)13-14-26(23)44-29)35(38)24-11-6-7-12-25(24)37(33(35)42)18-22-10-8-9-19(2)16-22/h5-14,16-17H,1,15,18H2,2-4H3
• InChIKey: AYDNULUANKFABT-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 110.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
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 prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-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 prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate (CID 18869441) is prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-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 prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-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 prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C23C(=O)N(Cc2cccc(C)c2)c2ccccc23)nc1C.

What is the InChIKey of prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is AYDNULUANKFABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O6S/c1-5-15-43-32(41)30-21(4)36-34(45-30)38-31(40)29-27(28(39)23-17-20(3)13-14-26(23)44-29)35(38)24-11-6-7-12-25(24)37(33(35)42)18-22-10-8-9-19(2)16-22/h5-14,16-17H,1,15,18H2,2-4H3.

What are the key properties of prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate?

prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-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 617.68 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-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 18869441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).