(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide

C33H36ClN3O2 — CID 163948115

About (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide

(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide (PubChem CID 163948115) has the molecular formula C33H36ClN3O2 and a molecular weight of 542.12 g/mol. Its IUPAC name is (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide.

Molecular Properties

• Compound Name: (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide
• PubChem CID: 163948115
• Molecular Formula: C33H36ClN3O2
• Molecular Weight: 542.12 g/mol
• Exact Mass: 541.25
• IUPAC Name: (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide
• SMILES: CC/C(=C(/c1ccc(OCCCC(C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccccc1
• InChI: InChI=1S/C33H36ClN3O2/c1-5-26(24-13-7-6-8-14-24)31(33-32(34)27-15-9-10-16-28(27)36-33)25-18-19-29(35-22-25)39-21-11-12-23(2)17-20-30(38)37(3)4/h6-10,13-20,22-23,36H,5,11-12,21H2,1-4H3/b20-17+,31-26+
• InChIKey: MFTHESSERBGCNY-XRQRNUQESA-N
• XLogP: 8.02
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.12
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide?

The IUPAC name of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide (CID 163948115) is (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide.

What is the SMILES notation for (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide?

The canonical SMILES for (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide is CC/C(=C(/c1ccc(OCCCC(C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccccc1.

What is the InChIKey of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide?

The InChIKey is MFTHESSERBGCNY-XRQRNUQESA-N. The full InChI is InChI=1S/C33H36ClN3O2/c1-5-26(24-13-7-6-8-14-24)31(33-32(34)27-15-9-10-16-28(27)36-33)25-18-19-29(35-22-25)39-21-11-12-23(2)17-20-30(38)37(3)4/h6-10,13-20,22-23,36H,5,11-12,21H2,1-4H3/b20-17+,31-26+.

What are the key properties of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide?

(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide has a molecular weight of 542.12 g/mol, XLogP of 8.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide is sourced from PubChem (CID 163948115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).