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

C31H24N4O4S — CID 18867645

About 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

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 18867645) has the molecular formula C31H24N4O4S and a molecular weight of 548.62 g/mol. Its IUPAC name is 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: 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: 18867645
• Molecular Formula: C31H24N4O4S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.15
• IUPAC Name: 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(oc4ccccc4c2=O)C(=O)N3c2nnc(C(C)C)s2)c1
• InChI: InChI=1S/C31H24N4O4S/c1-17(2)27-32-33-30(40-27)35-28(37)26-24(25(36)20-11-4-7-14-23(20)39-26)31(35)21-12-5-6-13-22(21)34(29(31)38)16-19-10-8-9-18(3)15-19/h4-15,17H,16H2,1-3H3
• InChIKey: XQAXZYCQUHWXHY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 96.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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 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 18867645) is 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 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 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(oc4ccccc4c2=O)C(=O)N3c2nnc(C(C)C)s2)c1.

What is the InChIKey of 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 XQAXZYCQUHWXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4S/c1-17(2)27-32-33-30(40-27)35-28(37)26-24(25(36)20-11-4-7-14-23(20)39-26)31(35)21-12-5-6-13-22(21)34(29(31)38)16-19-10-8-9-18(3)15-19/h4-15,17H,16H2,1-3H3.

What are the key properties of 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?

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 548.62 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 18867645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).