ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate

C35H40N2O4 — CID 10325329

About ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate

ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate (PubChem CID 10325329) has the molecular formula C35H40N2O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate
• PubChem CID: 10325329
• Molecular Formula: C35H40N2O4
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.30
• IUPAC Name: ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate
• SMILES: CCCCC(c1ccccc1)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)OCC)ccc21
• InChI: InChI=1S/C35H40N2O4/c1-4-6-16-31(27-13-8-7-9-14-27)37-22-21-29-25-28(19-20-32(29)37)26(3)24-34(38)36-30-15-10-11-17-33(30)41-23-12-18-35(39)40-5-2/h7-11,13-15,17,19-22,24-25,31H,4-6,12,16,18,23H2,1-3H3,(H,36,38)/b26-24+
• InChIKey: YBUXFKBMOOWIMR-SHHOIMCASA-N
• XLogP: 8.19
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate?

The IUPAC name of ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate (CID 10325329) is ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate.

What is the SMILES notation for ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate?

The canonical SMILES for ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate is CCCCC(c1ccccc1)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)OCC)ccc21.

What is the InChIKey of ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate?

The InChIKey is YBUXFKBMOOWIMR-SHHOIMCASA-N. The full InChI is InChI=1S/C35H40N2O4/c1-4-6-16-31(27-13-8-7-9-14-27)37-22-21-29-25-28(19-20-32(29)37)26(3)24-34(38)36-30-15-10-11-17-33(30)41-23-12-18-35(39)40-5-2/h7-11,13-15,17,19-22,24-25,31H,4-6,12,16,18,23H2,1-3H3,(H,36,38)/b26-24+.

What are the key properties of ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate?

ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate has a molecular weight of 552.72 g/mol, XLogP of 8.19, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate is sourced from PubChem (CID 10325329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).