2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C32H22FN3O5S — CID 18868618

About 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868618) has the molecular formula C32H22FN3O5S and a molecular weight of 579.61 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868618
• Molecular Formula: C32H22FN3O5S
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.13
• IUPAC Name: 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: CC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C23C(=O)N(Cc2cccc(C)c2)c2ccccc23)nc1C
• InChI: InChI=1S/C32H22FN3O5S/c1-16-7-6-8-19(13-16)15-35-23-10-5-4-9-22(23)32(30(35)40)25-26(38)21-14-20(33)11-12-24(21)41-27(25)29(39)36(32)31-34-17(2)28(42-31)18(3)37/h4-14H,15H2,1-3H3
• InChIKey: RRXAUCIKAVMTTF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 100.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868618) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C23C(=O)N(Cc2cccc(C)c2)c2ccccc23)nc1C.

What is the InChIKey of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is RRXAUCIKAVMTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22FN3O5S/c1-16-7-6-8-19(13-16)15-35-23-10-5-4-9-22(23)32(30(35)40)25-26(38)21-14-20(33)11-12-24(21)41-27(25)29(39)36(32)31-34-17(2)28(42-31)18(3)37/h4-14H,15H2,1-3H3.

What are the key properties of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 579.61 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).