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

C27H30N2O4 — CID 10026587

IUPAC4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCC(C)=CCn1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C27H30N2O4/c1-19(2)12-14-29-15-13-22-18-21(10-11-24(22)29)20(3)17-26(30)28-23-7-4-5-8-25(23)33-16-6-9-27(31)32/h4-5,7-8,10-13,15,17-18H,6,9,14,16H2,1-3H3,(H,28,30)(H,31,32)/b20-17+
InChIKeyXSKGOISZZYTHNB-LVZFUZTISA-N
MW446.55 g/mol
LogP5.89
Rot. Bonds10

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

4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10026587) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID10026587
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCC(C)=CCn1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C27H30N2O4/c1-19(2)12-14-29-15-13-22-18-21(10-11-24(22)29)20(3)17-26(30)28-23-7-4-5-8-25(23)33-16-6-9-27(31)32/h4-5,7-8,10-13,15,17-18H,6,9,14,16H2,1-3H3,(H,28,30)(H,31,32)/b20-17+
InChIKeyXSKGOISZZYTHNB-LVZFUZTISA-N
XLogP5.89
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (CID 10026587) is 4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is CC(C)=CCn1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21.
What is the InChIKey of 4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is XSKGOISZZYTHNB-LVZFUZTISA-N. The full InChI is InChI=1S/C27H30N2O4/c1-19(2)12-14-29-15-13-22-18-21(10-11-24(22)29)20(3)17-26(30)28-23-7-4-5-8-25(23)33-16-6-9-27(31)32/h4-5,7-8,10-13,15,17-18H,6,9,14,16H2,1-3H3,(H,28,30)(H,31,32)/b20-17+.
What are the key properties of 4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-[1-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.89, 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-(3-methylbut-2-enyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10026587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).