4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid

C27H32N2O4 — CID 10049336

IUPAC4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCC(C)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C27H32N2O4/c1-4-8-20(3)29-15-14-22-18-21(12-13-24(22)29)19(2)17-26(30)28-23-9-5-6-10-25(23)33-16-7-11-27(31)32/h5-6,9-10,12-15,17-18,20H,4,7-8,11,16H2,1-3H3,(H,28,30)(H,31,32)/b19-17+
InChIKeyMMBWYRZTEYSZPE-HTXNQAPBSA-N
MW448.56 g/mol
LogP6.29
Rot. Bonds11

About 4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid

4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10049336) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID10049336
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCC(C)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C27H32N2O4/c1-4-8-20(3)29-15-14-22-18-21(12-13-24(22)29)19(2)17-26(30)28-23-9-5-6-10-25(23)33-16-7-11-27(31)32/h5-6,9-10,12-15,17-18,20H,4,7-8,11,16H2,1-3H3,(H,28,30)(H,31,32)/b19-17+
InChIKeyMMBWYRZTEYSZPE-HTXNQAPBSA-N
XLogP6.29
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (CID 10049336) is 4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is CCCC(C)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21.
What is the InChIKey of 4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is MMBWYRZTEYSZPE-HTXNQAPBSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-4-8-20(3)29-15-14-22-18-21(12-13-24(22)29)19(2)17-26(30)28-23-9-5-6-10-25(23)33-16-7-11-27(31)32/h5-6,9-10,12-15,17-18,20H,4,7-8,11,16H2,1-3H3,(H,28,30)(H,31,32)/b19-17+.
What are the key properties of 4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-(1-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 448.56 g/mol, XLogP of 6.29, 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-pentan-2-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10049336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).