1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C35H24ClN3O5S — CID 18868979

About 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868979) has the molecular formula C35H24ClN3O5S and a molecular weight of 634.11 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868979
• Molecular Formula: C35H24ClN3O5S
• Molecular Weight: 634.11 g/mol
• Exact Mass: 633.11
• IUPAC Name: 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C34C(=O)N(Cc3ccc(Cl)cc3)c3ccccc34)sc2c1
• InChI: InChI=1S/C35H24ClN3O5S/c1-3-43-22-13-14-25-28(17-22)45-34(37-25)39-32(41)31-29(30(40)23-16-19(2)8-15-27(23)44-31)35(39)24-6-4-5-7-26(24)38(33(35)42)18-20-9-11-21(36)12-10-20/h4-17H,3,18H2,1-2H3
• InChIKey: BRFLYJCDQWPCBF-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.11
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868979) is 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C34C(=O)N(Cc3ccc(Cl)cc3)c3ccccc34)sc2c1.

What is the InChIKey of 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is BRFLYJCDQWPCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24ClN3O5S/c1-3-43-22-13-14-25-28(17-22)45-34(37-25)39-32(41)31-29(30(40)23-16-19(2)8-15-27(23)44-31)35(39)24-6-4-5-7-26(24)38(33(35)42)18-20-9-11-21(36)12-10-20/h4-17H,3,18H2,1-2H3.

What are the key properties of 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 634.11 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).