4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid

C31H32N2O4 — CID 10368575

About 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid

4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10368575) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
• PubChem CID: 10368575
• Molecular Formula: C31H32N2O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.24
• IUPAC Name: 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
• SMILES: C/C(=C\C(=O)N(C)c1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(C)c2ccccc2)c1
• InChI: InChI=1S/C31H32N2O4/c1-22(20-30(34)32(3)28-12-7-8-13-29(28)37-19-9-14-31(35)36)25-15-16-27-26(21-25)17-18-33(27)23(2)24-10-5-4-6-11-24/h4-8,10-13,15-18,20-21,23H,9,14,19H2,1-3H3,(H,35,36)/b22-20+
• InChIKey: RXVQBOALWQNEDW-LSDHQDQOSA-N
• XLogP: 6.56
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	6.56
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 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?

The IUPAC name of 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (CID 10368575) is 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is C/C(=C\C(=O)N(C)c1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(C)c2ccccc2)c1.

What is the InChIKey of 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?

The InChIKey is RXVQBOALWQNEDW-LSDHQDQOSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-22(20-30(34)32(3)28-12-7-8-13-29(28)37-19-9-14-31(35)36)25-15-16-27-26(21-25)17-18-33(27)23(2)24-10-5-4-6-11-24/h4-8,10-13,15-18,20-21,23H,9,14,19H2,1-3H3,(H,35,36)/b22-20+.

What are the key properties of 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?

4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 496.61 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10368575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).