4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid

C29H36N2O4 — CID 54354817

About 4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid

4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid (PubChem CID 54354817) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid
• PubChem CID: 54354817
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: 4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid
• SMILES: CC(=CC(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(C(C)C)C(C)C)c1
• InChI: InChI=1S/C29H36N2O4/c1-19(2)29(20(3)4)31-15-14-23-18-22(12-13-25(23)31)21(5)17-27(32)30-24-9-6-7-10-26(24)35-16-8-11-28(33)34/h6-7,9-10,12-15,17-20,29H,8,11,16H2,1-5H3,(H,30,32)(H,33,34)
• InChIKey: UIJPFPOXHOLJFH-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	6.78
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-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid?

The IUPAC name of 4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid (CID 54354817) is 4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid is CC(=CC(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(C(C)C)C(C)C)c1.

What is the InChIKey of 4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid?

The InChIKey is UIJPFPOXHOLJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-19(2)29(20(3)4)31-15-14-23-18-22(12-13-25(23)31)21(5)17-27(32)30-24-9-6-7-10-26(24)35-16-8-11-28(33)34/h6-7,9-10,12-15,17-20,29H,8,11,16H2,1-5H3,(H,30,32)(H,33,34).

What are the key properties of 4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid?

4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid has a molecular weight of 476.62 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid is sourced from PubChem (CID 54354817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).