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

C33H38N4O3 — CID 154956933

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

(E)-4-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide (PubChem CID 154956933) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is (E)-4-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide
• PubChem CID: 154956933
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: (E)-4-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)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]c2ccccc2c1C)c1cccc(OC)c1
• InChI: InChI=1S/C33H38N4O3/c1-6-27(24-11-9-12-26(21-24)39-5)32(33-23(2)28-13-7-8-14-29(28)36-33)25-16-17-30(35-22-25)40-20-19-34-18-10-15-31(38)37(3)4/h7-17,21-22,34,36H,6,18-20H2,1-5H3/b15-10+,32-27+
• InChIKey: BQVKWMCOZYASKM-ITEJJYCDSA-N
• XLogP: 5.86
• 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	538.69
LogP ≤ 5	5.86
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)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide?

The IUPAC name of (E)-4-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide (CID 154956933) is (E)-4-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide.

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

The canonical SMILES for (E)-4-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)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]c2ccccc2c1C)c1cccc(OC)c1.

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

The InChIKey is BQVKWMCOZYASKM-ITEJJYCDSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-6-27(24-11-9-12-26(21-24)39-5)32(33-23(2)28-13-7-8-14-29(28)36-33)25-16-17-30(35-22-25)40-20-19-34-18-10-15-31(38)37(3)4/h7-17,21-22,34,36H,6,18-20H2,1-5H3/b15-10+,32-27+.

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

(E)-4-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide has a molecular weight of 538.69 g/mol, XLogP of 5.86, 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)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 154956933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).