ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate

C29H24ClF2NO2 — CID 137445460

About ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate (PubChem CID 137445460) has the molecular formula C29H24ClF2NO2 and a molecular weight of 491.97 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate
• PubChem CID: 137445460
• Molecular Formula: C29H24ClF2NO2
• Molecular Weight: 491.97 g/mol
• Exact Mass: 491.15
• IUPAC Name: ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2cc3ccc(F)cc3[nH]2)cc1
• InChI: InChI=1S/C29H24ClF2NO2/c1-3-23(24-13-12-21(31)16-25(24)30)29(27-15-20-10-11-22(32)17-26(20)33-27)19-8-5-18(6-9-19)7-14-28(34)35-4-2/h5-17,33H,3-4H2,1-2H3/b14-7+,29-23+
• InChIKey: RZQZVGFWXYENBZ-FJZKQSJVSA-N
• XLogP: 8.04
• TPSA: 42.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.97
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate (CID 137445460) is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2cc3ccc(F)cc3[nH]2)cc1.

What is the InChIKey of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate?

The InChIKey is RZQZVGFWXYENBZ-FJZKQSJVSA-N. The full InChI is InChI=1S/C29H24ClF2NO2/c1-3-23(24-13-12-21(31)16-25(24)30)29(27-15-20-10-11-22(32)17-26(20)33-27)19-8-5-18(6-9-19)7-14-28(34)35-4-2/h5-17,33H,3-4H2,1-2H3/b14-7+,29-23+.

What are the key properties of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate?

ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate has a molecular weight of 491.97 g/mol, XLogP of 8.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 137445460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).