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

C34H38ClN3O3 — CID 163905915

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

(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide (PubChem CID 163905915) has the molecular formula C34H38ClN3O3 and a molecular weight of 572.15 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,4-trimethylhept-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,4-trimethylhept-2-enamide
• PubChem CID: 163905915
• Molecular Formula: C34H38ClN3O3
• Molecular Weight: 572.15 g/mol
• Exact Mass: 571.26
• IUPAC Name: (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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)c1cccc(OC)c1
• InChI: InChI=1S/C34H38ClN3O3/c1-6-27(24-12-9-13-26(21-24)40-5)32(34-33(35)28-14-7-8-15-29(28)37-34)25-17-18-30(36-22-25)41-20-10-11-23(2)16-19-31(39)38(3)4/h7-9,12-19,21-23,37H,6,10-11,20H2,1-5H3/b19-16+,32-27+
• InChIKey: BHYBUPUUOSTEBW-VLZIDGQTSA-N
• XLogP: 8.03
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.15
LogP ≤ 5	8.03
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,4-trimethylhept-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,4-trimethylhept-2-enamide (CID 163905915) is (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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)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,4-trimethylhept-2-enamide?

The InChIKey is BHYBUPUUOSTEBW-VLZIDGQTSA-N. The full InChI is InChI=1S/C34H38ClN3O3/c1-6-27(24-12-9-13-26(21-24)40-5)32(34-33(35)28-14-7-8-15-29(28)37-34)25-17-18-30(36-22-25)41-20-10-11-23(2)16-19-31(39)38(3)4/h7-9,12-19,21-23,37H,6,10-11,20H2,1-5H3/b19-16+,32-27+.

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,4-trimethylhept-2-enamide?

(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide has a molecular weight of 572.15 g/mol, XLogP of 8.03, 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,4-trimethylhept-2-enamide is sourced from PubChem (CID 163905915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).