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

C27H32N2O4 — CID 10049335

IUPAC4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCCCn1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C27H32N2O4/c1-3-4-7-15-29-16-14-22-19-21(12-13-24(22)29)20(2)18-26(30)28-23-9-5-6-10-25(23)33-17-8-11-27(31)32/h5-6,9-10,12-14,16,18-19H,3-4,7-8,11,15,17H2,1-2H3,(H,28,30)(H,31,32)/b20-18+
InChIKeyBTFBFGVGTPPUKN-CZIZESTLSA-N
MW448.56 g/mol
LogP6.12
Rot. Bonds12

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

4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10049335) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID10049335
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCCCn1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C27H32N2O4/c1-3-4-7-15-29-16-14-22-19-21(12-13-24(22)29)20(2)18-26(30)28-23-9-5-6-10-25(23)33-17-8-11-27(31)32/h5-6,9-10,12-14,16,18-19H,3-4,7-8,11,15,17H2,1-2H3,(H,28,30)(H,31,32)/b20-18+
InChIKeyBTFBFGVGTPPUKN-CZIZESTLSA-N
XLogP6.12
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.12
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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Related Compounds

5-[2-[2-(2-Ethylphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123387804
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
4-{2-[3-[1-(3-Methy-2-butenyl)indol-5-yl]isocrotonoyl amino]phenoxy}butyric acid
CID 10026587

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (CID 10049335) is 4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is CCCCCn1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21.
What is the InChIKey of 4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is BTFBFGVGTPPUKN-CZIZESTLSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-3-4-7-15-29-16-14-22-19-21(12-13-24(22)29)20(2)18-26(30)28-23-9-5-6-10-25(23)33-17-8-11-27(31)32/h5-6,9-10,12-14,16,18-19H,3-4,7-8,11,15,17H2,1-2H3,(H,28,30)(H,31,32)/b20-18+.
What are the key properties of 4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 448.56 g/mol, XLogP of 6.12, 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-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10049335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).