6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C36H27N3O4S — CID 18869908

About 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869908) has the molecular formula C36H27N3O4S and a molecular weight of 597.70 g/mol. Its IUPAC name is 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18869908
• Molecular Formula: C36H27N3O4S
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.17
• IUPAC Name: 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: Cc1ccc2nc(N3C(=O)c4oc5cc(C)c(C)cc5c(=O)c4C34C(=O)N(Cc3ccccc3C)c3ccccc34)sc2c1
• InChI: InChI=1S/C36H27N3O4S/c1-19-13-14-26-29(15-19)44-35(37-26)39-33(41)32-30(31(40)24-16-21(3)22(4)17-28(24)43-32)36(39)25-11-7-8-12-27(25)38(34(36)42)18-23-10-6-5-9-20(23)2/h5-17H,18H2,1-4H3
• InChIKey: AHGJOBRFVIDLSC-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869908) is 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1ccc2nc(N3C(=O)c4oc5cc(C)c(C)cc5c(=O)c4C34C(=O)N(Cc3ccccc3C)c3ccccc34)sc2c1.

What is the InChIKey of 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is AHGJOBRFVIDLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O4S/c1-19-13-14-26-29(15-19)44-35(37-26)39-33(41)32-30(31(40)24-16-21(3)22(4)17-28(24)43-32)36(39)25-11-7-8-12-27(25)38(34(36)42)18-23-10-6-5-9-20(23)2/h5-17H,18H2,1-4H3.

What are the key properties of 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 597.70 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18869908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).