methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid

C24H26N2O6 — CID 134521573

About methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid

methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid (PubChem CID 134521573) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid
• PubChem CID: 134521573
• Molecular Formula: C24H26N2O6
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.18
• IUPAC Name: methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid
• SMILES: COC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C22H24N2O2.C2H2O4/c1-16-19(20-5-3-4-6-21(20)24-16)13-14-23-15-18-9-7-17(8-10-18)11-12-22(25)26-2;3-1(4)2(5)6/h3-12,23-24H,13-15H2,1-2H3;(H,3,4)(H,5,6)/b12-11+
• InChIKey: BBYXGTLVBTWQKX-CALJPSDSSA-N
• XLogP: 3.15
• TPSA: 128.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid?

The IUPAC name of methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid (CID 134521573) is methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid.

What is the SMILES notation for methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid?

The canonical SMILES for methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid is COC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(=O)O.

What is the InChIKey of methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid?

The InChIKey is BBYXGTLVBTWQKX-CALJPSDSSA-N. The full InChI is InChI=1S/C22H24N2O2.C2H2O4/c1-16-19(20-5-3-4-6-21(20)24-16)13-14-23-15-18-9-7-17(8-10-18)11-12-22(25)26-2;3-1(4)2(5)6/h3-12,23-24H,13-15H2,1-2H3;(H,3,4)(H,5,6)/b12-11+;.

What are the key properties of methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid?

methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid has a molecular weight of 438.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid is sourced from PubChem (CID 134521573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).