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

C31H23FN4O4S — CID 18868388

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

7-fluoro-1'-[(4-methylphenyl)methyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868388) has the molecular formula C31H23FN4O4S and a molecular weight of 566.61 g/mol. Its IUPAC name is 7-fluoro-1'-[(4-methylphenyl)methyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 7-fluoro-1'-[(4-methylphenyl)methyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868388
• Molecular Formula: C31H23FN4O4S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.14
• IUPAC Name: 7-fluoro-1'-[(4-methylphenyl)methyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)s1
• InChI: InChI=1S/C31H23FN4O4S/c1-3-6-24-33-34-30(41-24)36-28(38)27-25(26(37)20-15-19(32)13-14-23(20)40-27)31(36)21-7-4-5-8-22(21)35(29(31)39)16-18-11-9-17(2)10-12-18/h4-5,7-15H,3,6,16H2,1-2H3
• InChIKey: RXHKLLKNNDNTDR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 96.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-1'-[(4-methylphenyl)methyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868388) is 7-fluoro-1'-[(4-methylphenyl)methyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

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

The canonical SMILES for 7-fluoro-1'-[(4-methylphenyl)methyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)s1.

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

The InChIKey is RXHKLLKNNDNTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O4S/c1-3-6-24-33-34-30(41-24)36-28(38)27-25(26(37)20-15-19(32)13-14-23(20)40-27)31(36)21-7-4-5-8-22(21)35(29(31)39)16-18-11-9-17(2)10-12-18/h4-5,7-15H,3,6,16H2,1-2H3.

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

7-fluoro-1'-[(4-methylphenyl)methyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 566.61 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-1'-[(4-methylphenyl)methyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).