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

C30H30N2O4 — CID 10367990

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

4-[2-[[(E)-3-[1-[(2-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10367990) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[2-[[(E)-3-[1-[(2-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(E)-3-[1-[(2-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
• PubChem CID: 10367990
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: 4-[2-[[(E)-3-[1-[(2-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
• SMILES: C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccccc2C)c1
• InChI: InChI=1S/C30H30N2O4/c1-21-8-3-4-9-25(21)20-32-16-15-24-19-23(13-14-27(24)32)22(2)18-29(33)31-26-10-5-6-11-28(26)36-17-7-12-30(34)35/h3-6,8-11,13-16,18-19H,7,12,17,20H2,1-2H3,(H,31,33)(H,34,35)/b22-18+
• InChIKey: AZXDEYWLMCGLQL-RELWKKBWSA-N
• XLogP: 6.28
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
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-[[(E)-3-[1-[(2-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?

The IUPAC name of 4-[2-[[(E)-3-[1-[(2-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (CID 10367990) is 4-[2-[[(E)-3-[1-[(2-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-[[(E)-3-[1-[(2-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccccc2C)c1.

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

The InChIKey is AZXDEYWLMCGLQL-RELWKKBWSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-21-8-3-4-9-25(21)20-32-16-15-24-19-23(13-14-27(24)32)22(2)18-29(33)31-26-10-5-6-11-28(26)36-17-7-12-30(34)35/h3-6,8-11,13-16,18-19H,7,12,17,20H2,1-2H3,(H,31,33)(H,34,35)/b22-18+.

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

4-[2-[[(E)-3-[1-[(2-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 482.58 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(E)-3-[1-[(2-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10367990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).