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

C28H21ClN2O2 — CID 138534390

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

(E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 138534390) has the molecular formula C28H21ClN2O2 and a molecular weight of 452.94 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 138534390
• Molecular Formula: C28H21ClN2O2
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.13
• IUPAC Name: (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(C#N)cc1Cl
• InChI: InChI=1S/C28H21ClN2O2/c1-2-22(23-13-9-19(17-30)15-24(23)29)28(26-16-21-5-3-4-6-25(21)31-26)20-11-7-18(8-12-20)10-14-27(32)33/h3-16,31H,2H2,1H3,(H,32,33)/b14-10+,28-22+
• InChIKey: FHZSTLLWJFJTLC-NPKUERSCSA-N
• XLogP: 7.16
• TPSA: 76.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
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 (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 138534390) is (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(C#N)cc1Cl.

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

The InChIKey is FHZSTLLWJFJTLC-NPKUERSCSA-N. The full InChI is InChI=1S/C28H21ClN2O2/c1-2-22(23-13-9-19(17-30)15-24(23)29)28(26-16-21-5-3-4-6-25(21)31-26)20-11-7-18(8-12-20)10-14-27(32)33/h3-16,31H,2H2,1H3,(H,32,33)/b14-10+,28-22+.

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

(E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 452.94 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 138534390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).