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

C28H34N2O4 — CID 10027357

IUPAC4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCC(CC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C28H34N2O4/c1-4-9-23(5-2)30-16-15-22-19-21(13-14-25(22)30)20(3)18-27(31)29-24-10-6-7-11-26(24)34-17-8-12-28(32)33/h6-7,10-11,13-16,18-19,23H,4-5,8-9,12,17H2,1-3H3,(H,29,31)(H,32,33)/b20-18+
InChIKeyGAEODNOTWSPTDD-CZIZESTLSA-N
MW462.59 g/mol
LogP6.68
Rot. Bonds12

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

4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10027357) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID10027357
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCC(CC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C28H34N2O4/c1-4-9-23(5-2)30-16-15-22-19-21(13-14-25(22)30)20(3)18-27(31)29-24-10-6-7-11-26(24)34-17-8-12-28(32)33/h6-7,10-11,13-16,18-19,23H,4-5,8-9,12,17H2,1-3H3,(H,29,31)(H,32,33)/b20-18+
InChIKeyGAEODNOTWSPTDD-CZIZESTLSA-N
XLogP6.68
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.68
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'}

Analyze 4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid with MolForge

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Related Compounds

5-[2-[2-(2-Ethylphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123387804
5-[2-[2-(5-Fluoro-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123562321
1-(3-Hydroxypropyl)-5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]indole-7-carboxamide
CID 127044911
1-(3-Hydroxypropyl)-5-[2-[2-(2-phenylmethoxyphenoxy)ethylamino]propyl]indole-7-carboxamide
CID 127044912
N-[(1,2-dimethylindol-5-yl)methyl]-2-phenoxypropanamide
CID 4200910
N-[(1,2-dimethylindol-5-yl)methyl]-2-phenoxyacetamide
CID 4606333
4-[2-((E)-3-{1-[Bis-(4-fluoro-phenyl)-methyl]-1H-indol-5-yl}-pent-2-enoylamino)-phenoxy]-butyric acid
CID 9830052
3-(2-(4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 9889247
4-{2-[3-[1-(alpha-Propylbenzyl)indol-5-yl]isocrotonoylamino]phenoxy}butyric acid
CID 9983825
4-[2-[[(E)-3-[1-(3-methyl-1-phenylbutyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 9984309
4-{2-[(E)-3-(1-Benzhydryl-1H-indol-5-yl)-but-2-enoylamino]-phenoxy}-butyric acid
CID 9984865
4-{2-[3-[1-[2,2'-Dimethylbenzhydryl)indol-5-yl] isocrotonoylamino]phenoxy}butyric acid
CID 9985520

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (CID 10027357) is 4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is CCCC(CC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21.
What is the InChIKey of 4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is GAEODNOTWSPTDD-CZIZESTLSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-9-23(5-2)30-16-15-22-19-21(13-14-25(22)30)20(3)18-27(31)29-24-10-6-7-11-26(24)34-17-8-12-28(32)33/h6-7,10-11,13-16,18-19,23H,4-5,8-9,12,17H2,1-3H3,(H,29,31)(H,32,33)/b20-18+.
What are the key properties of 4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 462.59 g/mol, XLogP of 6.68, 12 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-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10027357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).