(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide

C34H40BN3O4 — CID 142365709

About (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide

(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide (PubChem CID 142365709) has the molecular formula C34H40BN3O4 and a molecular weight of 565.52 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide
• PubChem CID: 142365709
• Molecular Formula: C34H40BN3O4
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.31
• IUPAC Name: (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide
• SMILES: Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NOCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
• InChI: InChI=1S/C34H40BN3O4/c1-24-29(30-8-6-7-9-31(30)37-24)20-21-36-22-26-12-10-25(11-13-26)16-19-32(39)38-40-23-27-14-17-28(18-15-27)35-41-33(2,3)34(4,5)42-35/h6-19,36-37H,20-23H2,1-5H3,(H,38,39)/b19-16+
• InChIKey: VCPUFMWIAUNZES-KNTRCKAVSA-N
• XLogP: 5.37
• TPSA: 84.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide?

The IUPAC name of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide (CID 142365709) is (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide?

The canonical SMILES for (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide is Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NOCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.

What is the InChIKey of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide?

The InChIKey is VCPUFMWIAUNZES-KNTRCKAVSA-N. The full InChI is InChI=1S/C34H40BN3O4/c1-24-29(30-8-6-7-9-31(30)37-24)20-21-36-22-26-12-10-25(11-13-26)16-19-32(39)38-40-23-27-14-17-28(18-15-27)35-41-33(2,3)34(4,5)42-35/h6-19,36-37H,20-23H2,1-5H3,(H,38,39)/b19-16+.

What are the key properties of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide?

(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide has a molecular weight of 565.52 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide is sourced from PubChem (CID 142365709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).