(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

C33H36ClN3O3 — CID 163589771

About (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (PubChem CID 163589771) has the molecular formula C33H36ClN3O3 and a molecular weight of 558.12 g/mol. Its IUPAC name is (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide.

Molecular Properties

• Compound Name: (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
• PubChem CID: 163589771
• Molecular Formula: C33H36ClN3O3
• Molecular Weight: 558.12 g/mol
• Exact Mass: 557.24
• IUPAC Name: (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
• SMILES: CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1
• InChI: InChI=1S/C33H36ClN3O3/c1-5-26(23-13-12-14-25(21-23)39-4)31(33-32(34)27-15-9-10-16-28(27)36-33)24-18-19-29(35-22-24)40-20-11-7-6-8-17-30(38)37(2)3/h8-10,12-19,21-22,36H,5-7,11,20H2,1-4H3/b17-8+,31-26+
• InChIKey: FFTFTFNRBKPANT-FYYFXTKJSA-N
• XLogP: 7.79
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• 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	7.79
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The IUPAC name of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (CID 163589771) is (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide.

What is the SMILES notation for (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The canonical SMILES for (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide is CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.

What is the InChIKey of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The InChIKey is FFTFTFNRBKPANT-FYYFXTKJSA-N. The full InChI is InChI=1S/C33H36ClN3O3/c1-5-26(23-13-12-14-25(21-23)39-4)31(33-32(34)27-15-9-10-16-28(27)36-33)24-18-19-29(35-22-24)40-20-11-7-6-8-17-30(38)37(2)3/h8-10,12-19,21-22,36H,5-7,11,20H2,1-4H3/b17-8+,31-26+.

What are the key properties of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide has a molecular weight of 558.12 g/mol, XLogP of 7.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide is sourced from PubChem (CID 163589771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).