(E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one

C27H22Cl3N3O — CID 59261845

About (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one

(E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 59261845) has the molecular formula C27H22Cl3N3O and a molecular weight of 510.85 g/mol. Its IUPAC name is (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one
• PubChem CID: 59261845
• Molecular Formula: C27H22Cl3N3O
• Molecular Weight: 510.85 g/mol
• Exact Mass: 509.08
• IUPAC Name: (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1c[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H22Cl3N3O/c28-20-8-5-18(6-9-20)26-17-32(13-14-33(26)25-11-10-21(29)15-23(25)30)27(34)12-7-19-16-31-24-4-2-1-3-22(19)24/h1-12,15-16,26,31H,13-14,17H2/b12-7+
• InChIKey: ODEVPFMVASGFNA-KPKJPENVSA-N
• XLogP: 7.23
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.85
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
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)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one (CID 59261845) is (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one is O=C(/C=C/c1c[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.

What is the InChIKey of (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?

The InChIKey is ODEVPFMVASGFNA-KPKJPENVSA-N. The full InChI is InChI=1S/C27H22Cl3N3O/c28-20-8-5-18(6-9-20)26-17-32(13-14-33(26)25-11-10-21(29)15-23(25)30)27(34)12-7-19-16-31-24-4-2-1-3-22(19)24/h1-12,15-16,26,31H,13-14,17H2/b12-7+.

What are the key properties of (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?

(E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 510.85 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 59261845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).