(11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C32H24FN3OS — CID 2722392

About (11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 2722392) has the molecular formula C32H24FN3OS and a molecular weight of 517.63 g/mol. Its IUPAC name is (11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-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,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 2722392
• Molecular Formula: C32H24FN3OS
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.16
• IUPAC Name: (11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c2ccccc21
• InChI: InChI=1S/C32H24FN3OS/c1-2-17-35-19-22(24-8-5-6-10-27(24)35)18-28-31(37)36-30(21-11-14-23(33)15-12-21)26-16-13-20-7-3-4-9-25(20)29(26)34-32(36)38-28/h2-12,14-15,18-19,30H,1,13,16-17H2/b28-18+/t30-/m0/s1
• InChIKey: IJCBRCCXNWTSHS-JLHDDXNDSA-N
• XLogP: 5.60
• TPSA: 39.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-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,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 2722392) is (11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-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,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-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,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c2ccccc21.

What is the InChIKey of (11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-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 IJCBRCCXNWTSHS-JLHDDXNDSA-N. The full InChI is InChI=1S/C32H24FN3OS/c1-2-17-35-19-22(24-8-5-6-10-27(24)35)18-28-31(37)36-30(21-11-14-23(33)15-12-21)26-16-13-20-7-3-4-9-25(20)29(26)34-32(36)38-28/h2-12,14-15,18-19,30H,1,13,16-17H2/b28-18+/t30-/m0/s1.

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

(11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-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 517.63 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-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 2722392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).