(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

C132H142Cl3F3N12O10 — CID 163806742

About (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (PubChem CID 163806742) has the molecular formula C132H142Cl3F3N12O10 and a molecular weight of 2220.01 g/mol. Its IUPAC name is (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)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-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
• PubChem CID: 163806742
• Molecular Formula: C132H142Cl3F3N12O10
• Molecular Weight: 2220.01 g/mol
• Exact Mass: 2217.00
• IUPAC Name: (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)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]c2ccccc2c1C)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1F.CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(C)c1.CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1F)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1
• InChI: InChI=1S/C34H39N3O3.C33H35ClFN3O3.C33H36ClN3O2.C32H32ClF2N3O2/c1-6-28(25-14-13-15-27(22-25)39-5)33(34-24(2)29-16-10-11-17-30(29)36-34)26-19-20-31(35-23-26)40-21-12-8-7-9-18-32(38)37(3)4;1-5-24(22-13-12-14-23(21-22)40-4)30(32-31(34)25-15-9-10-16-27(25)36-32)26-18-19-28(37-33(26)35)41-20-11-7-6-8-17-29(39)38(2)3;1-5-26(24-14-12-13-23(2)21-24)31(33-32(34)27-15-9-10-16-28(27)36-33)25-18-19-29(35-22-25)39-20-11-7-6-8-17-30(38)37(3)4;1-4-23(24-16-15-22(34)19-26(24)35)30(32-31(33)25-11-8-9-12-27(25)37-32)21-14-17-28(36-20-21)40-18-10-6-5-7-13-29(39)38(2)3/h9-11,13-20,22-23,36H,6-8,12,21H2,1-5H3;8-10,12-19,21,36H,5-7,11,20H2,1-4H3;8-10,12-19,21-22,36H,5-7,11,20H2,1-4H3;7-9,11-17,19-20,37H,4-6,10,18H2,1-3H3/b18-9+,33-28+;17-8+,30-24+;17-8+,31-26+;13-7+,30-23+
• InChIKey: NJRDXGUIKAEYLB-AAEQXLDVSA-N
• XLogP: 31.51
• TPSA: 251.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 46
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.01
LogP ≤ 5	31.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)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-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (CID 163806742) is (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)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-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)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-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)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]c2ccccc2c1C)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1F.CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(C)c1.CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1F)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.

What is the InChIKey of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The InChIKey is NJRDXGUIKAEYLB-AAEQXLDVSA-N. The full InChI is InChI=1S/C34H39N3O3.C33H35ClFN3O3.C33H36ClN3O2.C32H32ClF2N3O2/c1-6-28(25-14-13-15-27(22-25)39-5)33(34-24(2)29-16-10-11-17-30(29)36-34)26-19-20-31(35-23-26)40-21-12-8-7-9-18-32(38)37(3)4;1-5-24(22-13-12-14-23(21-22)40-4)30(32-31(34)25-15-9-10-16-27(25)36-32)26-18-19-28(37-33(26)35)41-20-11-7-6-8-17-29(39)38(2)3;1-5-26(24-14-12-13-23(2)21-24)31(33-32(34)27-15-9-10-16-28(27)36-33)25-18-19-29(35-22-25)39-20-11-7-6-8-17-30(38)37(3)4;1-4-23(24-16-15-22(34)19-26(24)35)30(32-31(33)25-11-8-9-12-27(25)37-32)21-14-17-28(36-20-21)40-18-10-6-5-7-13-29(39)38(2)3/h9-11,13-20,22-23,36H,6-8,12,21H2,1-5H3;8-10,12-19,21,36H,5-7,11,20H2,1-4H3;8-10,12-19,21-22,36H,5-7,11,20H2,1-4H3;7-9,11-17,19-20,37H,4-6,10,18H2,1-3H3/b18-9+,33-28+;17-8+,30-24+;17-8+,31-26+;13-7+,30-23+.

What are the key properties of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide has a molecular weight of 2220.01 g/mol, XLogP of 31.51, 46 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)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]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide is sourced from PubChem (CID 163806742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).