(E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid

C25H18Cl3NO2S — CID 138534536

About (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 138534536) has the molecular formula C25H18Cl3NO2S and a molecular weight of 502.85 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 138534536
• Molecular Formula: C25H18Cl3NO2S
• Molecular Weight: 502.85 g/mol
• Exact Mass: 501.01
• IUPAC Name: (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1cc(Cl)sc1Cl
• InChI: InChI=1S/C25H18Cl3NO2S/c1-2-16(18-13-20(26)32-25(18)28)22(15-10-7-14(8-11-15)9-12-21(30)31)24-23(27)17-5-3-4-6-19(17)29-24/h3-13,29H,2H2,1H3,(H,30,31)/b12-9+,22-16+
• InChIKey: PCNMURVECJDOJU-YXNARQPMSA-N
• XLogP: 8.66
• TPSA: 53.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.85
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 138534536) is (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1cc(Cl)sc1Cl.

What is the InChIKey of (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is PCNMURVECJDOJU-YXNARQPMSA-N. The full InChI is InChI=1S/C25H18Cl3NO2S/c1-2-16(18-13-20(26)32-25(18)28)22(15-10-7-14(8-11-15)9-12-21(30)31)24-23(27)17-5-3-4-6-19(17)29-24/h3-13,29H,2H2,1H3,(H,30,31)/b12-9+,22-16+.

What are the key properties of (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 502.85 g/mol, XLogP of 8.66, 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)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 138534536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).