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

C31H23FN4O4S — CID 18868628

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

7-fluoro-1'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868628) has the molecular formula C31H23FN4O4S and a molecular weight of 566.61 g/mol. Its IUPAC name is 7-fluoro-1'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-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'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868628
• Molecular Formula: C31H23FN4O4S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.14
• IUPAC Name: 7-fluoro-1'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: Cc1cccc(CN2C(=O)C3(c4ccccc42)c2c(oc4ccc(F)cc4c2=O)C(=O)N3c2nnc(C(C)C)s2)c1
• InChI: InChI=1S/C31H23FN4O4S/c1-16(2)27-33-34-30(41-27)36-28(38)26-24(25(37)20-14-19(32)11-12-23(20)40-26)31(36)21-9-4-5-10-22(21)35(29(31)39)15-18-8-6-7-17(3)13-18/h4-14,16H,15H2,1-3H3
• InChIKey: JKCKEKRDIAMGNS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 96.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-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'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868628) is 7-fluoro-1'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-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'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-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'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1cccc(CN2C(=O)C3(c4ccccc42)c2c(oc4ccc(F)cc4c2=O)C(=O)N3c2nnc(C(C)C)s2)c1.

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

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

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

7-fluoro-1'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-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 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-1'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).