2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

About 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 159377459) has the molecular formula C50H47ClF2N2O4 and a molecular weight of 813.38 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name	2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID	159377459
Molecular Formula	C50H47ClF2N2O4
Molecular Weight	813.38 g/mol
Exact Mass	812.32
IUPAC Name	2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILES	CC/C(=C(/c1ccc(OCCOCCOCCCCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ccc2c1)c1ccc(F)cc1Cl
InChI	InChI=1S/C50H47ClF2N2O4/c1-2-40(41-19-16-37(52)30-44(41)51)48(36-15-20-45-35(28-36)21-22-54-45)33-13-17-39(18-14-33)59-27-26-58-25-24-57-23-4-3-6-32-9-11-34(12-10-32)50-42-7-5-8-47(56)43-29-38(53)31-46(55-50)49(42)43/h9-22,28-31,54-55H,2-8,23-27H2,1H3/b48-40+
InChIKey	IBQYELAQKUZIQJ-NUDBAZLPSA-N
XLogP	12.57
TPSA	76.34 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	17
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.38
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 159377459) is 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CC/C(=C(/c1ccc(OCCOCCOCCCCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ccc2c1)c1ccc(F)cc1Cl.

What is the InChIKey of 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The InChIKey is IBQYELAQKUZIQJ-NUDBAZLPSA-N. The full InChI is InChI=1S/C50H47ClF2N2O4/c1-2-40(41-19-16-37(52)30-44(41)51)48(36-15-20-45-35(28-36)21-22-54-45)33-13-17-39(18-14-33)59-27-26-58-25-24-57-23-4-3-6-32-9-11-34(12-10-32)50-42-7-5-8-47(56)43-29-38(53)31-46(55-50)49(42)43/h9-22,28-31,54-55H,2-8,23-27H2,1H3/b48-40+.

What are the key properties of 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 813.38 g/mol, XLogP of 12.57, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 159377459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).