(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide

C32H35ClN4O3 — CID 154956720

About (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide

(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide (PubChem CID 154956720) has the molecular formula C32H35ClN4O3 and a molecular weight of 559.11 g/mol. Its IUPAC name is (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide
• PubChem CID: 154956720
• Molecular Formula: C32H35ClN4O3
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.24
• IUPAC Name: (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide
• SMILES: CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1
• InChI: InChI=1S/C32H35ClN4O3/c1-5-25(22-10-8-11-24(20-22)39-4)30(32-31(33)26-12-6-7-13-27(26)36-32)23-15-16-28(35-21-23)40-19-18-34-17-9-14-29(38)37(2)3/h6-16,20-21,34,36H,5,17-19H2,1-4H3/b14-9+,30-25+
• InChIKey: DZVHWXVOVIOMMS-JFHRQZNQSA-N
• XLogP: 6.21
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide?

The IUPAC name of (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide (CID 154956720) is (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide.

What is the SMILES notation for (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide?

The canonical SMILES for (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide is CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.

What is the InChIKey of (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide?

The InChIKey is DZVHWXVOVIOMMS-JFHRQZNQSA-N. The full InChI is InChI=1S/C32H35ClN4O3/c1-5-25(22-10-8-11-24(20-22)39-4)30(32-31(33)26-12-6-7-13-27(26)36-32)23-15-16-28(35-21-23)40-19-18-34-17-9-14-29(38)37(2)3/h6-16,20-21,34,36H,5,17-19H2,1-4H3/b14-9+,30-25+.

What are the key properties of (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide?

(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide has a molecular weight of 559.11 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 154956720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).