(11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C37H28ClN3O2S — CID 124539072

About (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124539072) has the molecular formula C37H28ClN3O2S and a molecular weight of 614.17 g/mol. Its IUPAC name is (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124539072
• Molecular Formula: C37H28ClN3O2S
• Molecular Weight: 614.17 g/mol
• Exact Mass: 613.16
• IUPAC Name: (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cn(Cc6ccccc6Cl)c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C37H28ClN3O2S/c1-43-27-17-14-24(15-18-27)35-30-19-16-23-8-2-4-11-29(23)34(30)39-37-41(35)36(42)33(44-37)20-26-22-40(32-13-7-5-10-28(26)32)21-25-9-3-6-12-31(25)38/h2-15,17-18,20,22,35H,16,19,21H2,1H3/b33-20-/t35-/m0/s1
• InChIKey: XYNWJATZAJHTFV-ZEJXFREPSA-N
• XLogP: 6.98
• TPSA: 48.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.17
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124539072) is (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cn(Cc6ccccc6Cl)c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is XYNWJATZAJHTFV-ZEJXFREPSA-N. The full InChI is InChI=1S/C37H28ClN3O2S/c1-43-27-17-14-24(15-18-27)35-30-19-16-23-8-2-4-11-29(23)34(30)39-37-41(35)36(42)33(44-37)20-26-22-40(32-13-7-5-10-28(26)32)21-25-9-3-6-12-31(25)38/h2-15,17-18,20,22,35H,16,19,21H2,1H3/b33-20-/t35-/m0/s1.

What are the key properties of (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 614.17 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124539072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).