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

C35H31FN2O4 — CID 67754258

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

4-[2-[[(E)-3-[1-[(2-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 67754258) has the molecular formula C35H31FN2O4 and a molecular weight of 562.64 g/mol. Its IUPAC name is 4-[2-[[(E)-3-[1-[(2-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(E)-3-[1-[(2-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
• PubChem CID: 67754258
• Molecular Formula: C35H31FN2O4
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.23
• IUPAC Name: 4-[2-[[(E)-3-[1-[(2-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
• SMILES: C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2ccccc2F)c1
• InChI: InChI=1S/C35H31FN2O4/c1-24(22-33(39)37-30-14-7-8-15-32(30)42-21-9-16-34(40)41)26-17-18-31-27(23-26)19-20-38(31)35(25-10-3-2-4-11-25)28-12-5-6-13-29(28)36/h2-8,10-15,17-20,22-23,35H,9,16,21H2,1H3,(H,37,39)(H,40,41)/b24-22+
• InChIKey: SNIMFFUSHSFBQJ-ZNTNEXAZSA-N
• XLogP: 7.70
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	7.70
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-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?

The IUPAC name of 4-[2-[[(E)-3-[1-[(2-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (CID 67754258) is 4-[2-[[(E)-3-[1-[(2-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-[[(E)-3-[1-[(2-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2ccccc2F)c1.

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

The InChIKey is SNIMFFUSHSFBQJ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C35H31FN2O4/c1-24(22-33(39)37-30-14-7-8-15-32(30)42-21-9-16-34(40)41)26-17-18-31-27(23-26)19-20-38(31)35(25-10-3-2-4-11-25)28-12-5-6-13-29(28)36/h2-8,10-15,17-20,22-23,35H,9,16,21H2,1H3,(H,37,39)(H,40,41)/b24-22+.

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

4-[2-[[(E)-3-[1-[(2-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 562.64 g/mol, XLogP of 7.70, 11 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-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 67754258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).