1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C35H24FN3O5S — CID 18869995

About 1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869995) has the molecular formula C35H24FN3O5S and a molecular weight of 617.66 g/mol. Its IUPAC name is 1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18869995
• Molecular Formula: C35H24FN3O5S
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.14
• IUPAC Name: 1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: COc1ccc2nc(N3C(=O)c4oc5cc(C)c(C)cc5c(=O)c4C34C(=O)N(Cc3ccccc3F)c3ccccc34)sc2c1
• InChI: InChI=1S/C35H24FN3O5S/c1-18-14-22-27(15-19(18)2)44-31-29(30(22)40)35(39(32(31)41)34-37-25-13-12-21(43-3)16-28(25)45-34)23-9-5-7-11-26(23)38(33(35)42)17-20-8-4-6-10-24(20)36/h4-16H,17H2,1-3H3
• InChIKey: UJEVRGWPTMAGKO-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869995) is 1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

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

The canonical SMILES for 1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is COc1ccc2nc(N3C(=O)c4oc5cc(C)c(C)cc5c(=O)c4C34C(=O)N(Cc3ccccc3F)c3ccccc34)sc2c1.

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

The InChIKey is UJEVRGWPTMAGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24FN3O5S/c1-18-14-22-27(15-19(18)2)44-31-29(30(22)40)35(39(32(31)41)34-37-25-13-12-21(43-3)16-28(25)45-34)23-9-5-7-11-26(23)38(33(35)42)17-20-8-4-6-10-24(20)36/h4-16H,17H2,1-3H3.

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

1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 617.66 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18869995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).