(14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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

C31H24BrN3OS — CID 21214546

About (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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

(14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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 21214546) has the molecular formula C31H24BrN3OS and a molecular weight of 566.52 g/mol. Its IUPAC name is (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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: (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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: 21214546
• Molecular Formula: C31H24BrN3OS
• Molecular Weight: 566.52 g/mol
• Exact Mass: 565.08
• IUPAC Name: (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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: CCn1cc(/C=c2/sc3n(c2=O)C(c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)c2ccccc21
• InChI: InChI=1S/C31H24BrN3OS/c1-2-34-18-21(23-8-5-6-10-26(23)34)17-27-30(36)35-29(20-11-14-22(32)15-12-20)25-16-13-19-7-3-4-9-24(19)28(25)33-31(35)37-27/h3-12,14-15,17-18,29H,2,13,16H2,1H3/b27-17+
• InChIKey: KSVRHHVDXVYUJK-WPWMEQJKSA-N
• XLogP: 6.06
• TPSA: 39.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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 (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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 21214546) is (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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 (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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 (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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 CCn1cc(/C=c2/sc3n(c2=O)C(c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)c2ccccc21.

What is the InChIKey of (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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 KSVRHHVDXVYUJK-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H24BrN3OS/c1-2-34-18-21(23-8-5-6-10-26(23)34)17-27-30(36)35-29(20-11-14-22(32)15-12-20)25-16-13-19-7-3-4-9-24(19)28(25)33-31(35)37-27/h3-12,14-15,17-18,29H,2,13,16H2,1H3/b27-17+.

What are the key properties of (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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?

(14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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 566.52 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (14E)-11-(4-bromophenyl)-14-[(1-ethylindol-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 21214546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).