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

C32H25N3O3S — CID 2722389

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

methyl 4-[(11S,14Z)-14-[(2-methyl-1H-indol-3-yl)methylidene]-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate (PubChem CID 2722389) has the molecular formula C32H25N3O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is methyl 4-[(11S,14Z)-14-[(2-methyl-1H-indol-3-yl)methylidene]-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(11S,14Z)-14-[(2-methyl-1H-indol-3-yl)methylidene]-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate
• PubChem CID: 2722389
• Molecular Formula: C32H25N3O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.16
• IUPAC Name: methyl 4-[(11S,14Z)-14-[(2-methyl-1H-indol-3-yl)methylidene]-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C3=C(N=c4s/c(=C\c5c(C)[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C32H25N3O3S/c1-18-25(23-9-5-6-10-26(23)33-18)17-27-30(36)35-29(20-11-13-21(14-12-20)31(37)38-2)24-16-15-19-7-3-4-8-22(19)28(24)34-32(35)39-27/h3-14,17,29,33H,15-16H2,1-2H3/b27-17-/t29-/m0/s1
• InChIKey: DFRKCLCNZWPXEL-PKYOQBLNSA-N
• XLogP: 4.90
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(11S,14Z)-14-[(2-methyl-1H-indol-3-yl)methylidene]-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate (CID 2722389) is methyl 4-[(11S,14Z)-14-[(2-methyl-1H-indol-3-yl)methylidene]-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate.

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

The canonical SMILES for methyl 4-[(11S,14Z)-14-[(2-methyl-1H-indol-3-yl)methylidene]-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate is COC(=O)c1ccc([C@H]2C3=C(N=c4s/c(=C\c5c(C)[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1.

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

The InChIKey is DFRKCLCNZWPXEL-PKYOQBLNSA-N. The full InChI is InChI=1S/C32H25N3O3S/c1-18-25(23-9-5-6-10-26(23)33-18)17-27-30(36)35-29(20-11-13-21(14-12-20)31(37)38-2)24-16-15-19-7-3-4-8-22(19)28(24)34-32(35)39-27/h3-14,17,29,33H,15-16H2,1-2H3/b27-17-/t29-/m0/s1.

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

methyl 4-[(11S,14Z)-14-[(2-methyl-1H-indol-3-yl)methylidene]-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate has a molecular weight of 531.64 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(11S,14Z)-14-[(2-methyl-1H-indol-3-yl)methylidene]-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate is sourced from PubChem (CID 2722389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).