(E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide

C33H36ClN3O3 — CID 154956781

About (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide

(E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide (PubChem CID 154956781) has the molecular formula C33H36ClN3O3 and a molecular weight of 558.12 g/mol. Its IUPAC name is (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
• PubChem CID: 154956781
• Molecular Formula: C33H36ClN3O3
• Molecular Weight: 558.12 g/mol
• Exact Mass: 557.24
• IUPAC Name: (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
• SMILES: CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1
• InChI: InChI=1S/C33H36ClN3O3/c1-5-27(24-10-8-11-26(22-24)39-4)31(33-32(34)28-12-6-7-13-29(28)36-33)23-15-17-25(18-16-23)40-21-20-35-19-9-14-30(38)37(2)3/h6-18,22,35-36H,5,19-21H2,1-4H3/b14-9+,31-27+
• InChIKey: YESHQHMPFPJNIE-ZTKXWICWSA-N
• XLogP: 6.81
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.12
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

The IUPAC name of (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide (CID 154956781) is (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide.

What is the SMILES notation for (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

The canonical SMILES for (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide is CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.

What is the InChIKey of (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

The InChIKey is YESHQHMPFPJNIE-ZTKXWICWSA-N. The full InChI is InChI=1S/C33H36ClN3O3/c1-5-27(24-10-8-11-26(22-24)39-4)31(33-32(34)28-12-6-7-13-29(28)36-33)23-15-17-25(18-16-23)40-21-20-35-19-9-14-30(38)37(2)3/h6-18,22,35-36H,5,19-21H2,1-4H3/b14-9+,31-27+.

What are the key properties of (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

(E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide has a molecular weight of 558.12 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 154956781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).