1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C33H28N4O4S — CID 18869672

About 1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869672) has the molecular formula C33H28N4O4S and a molecular weight of 576.68 g/mol. Its IUPAC name is 1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18869672
• Molecular Formula: C33H28N4O4S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.18
• IUPAC Name: 1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: Cc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccccc2)c2ccccc21)N(c1nnc(CC(C)C)s1)C3=O
• InChI: InChI=1S/C33H28N4O4S/c1-18(2)14-26-34-35-32(42-26)37-30(39)29-27(28(38)22-15-19(3)20(4)16-25(22)41-29)33(37)23-12-8-9-13-24(23)36(31(33)40)17-21-10-6-5-7-11-21/h5-13,15-16,18H,14,17H2,1-4H3
• InChIKey: UEZKYYAIADWKAF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 96.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869672) is 1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-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'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccccc2)c2ccccc21)N(c1nnc(CC(C)C)s1)C3=O.

What is the InChIKey of 1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is UEZKYYAIADWKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O4S/c1-18(2)14-26-34-35-32(42-26)37-30(39)29-27(28(38)22-15-19(3)20(4)16-25(22)41-29)33(37)23-12-8-9-13-24(23)36(31(33)40)17-21-10-6-5-7-11-21/h5-13,15-16,18H,14,17H2,1-4H3.

What are the key properties of 1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 576.68 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18869672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).