(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

C28H22F3NO2 — CID 137445404

About (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 137445404) has the molecular formula C28H22F3NO2 and a molecular weight of 461.48 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 137445404
• Molecular Formula: C28H22F3NO2
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.16
• IUPAC Name: (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H22F3NO2/c1-2-21(22-8-4-5-9-23(22)28(29,30)31)27(25-17-20-7-3-6-10-24(20)32-25)19-14-11-18(12-15-19)13-16-26(33)34/h3-17,32H,2H2,1H3,(H,33,34)/b16-13+,27-21+
• InChIKey: YPECIIFFJRBDTJ-BZLMVBMKSA-N
• XLogP: 7.65
• TPSA: 53.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

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 (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 137445404) is (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C(F)(F)F.

What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is YPECIIFFJRBDTJ-BZLMVBMKSA-N. The full InChI is InChI=1S/C28H22F3NO2/c1-2-21(22-8-4-5-9-23(22)28(29,30)31)27(25-17-20-7-3-6-10-24(20)32-25)19-14-11-18(12-15-19)13-16-26(33)34/h3-17,32H,2H2,1H3,(H,33,34)/b16-13+,27-21+.

What are the key properties of (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 461.48 g/mol, XLogP of 7.65, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 137445404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).