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

C30H38N2O4 — CID 10051264

IUPAC4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCCC(CCC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C30H38N2O4/c1-4-6-11-25(10-5-2)32-18-17-24-21-23(15-16-27(24)32)22(3)20-29(33)31-26-12-7-8-13-28(26)36-19-9-14-30(34)35/h7-8,12-13,15-18,20-21,25H,4-6,9-11,14,19H2,1-3H3,(H,31,33)(H,34,35)/b22-20+
InChIKeyPTKISLBHPBYWKH-LSDHQDQOSA-N
MW490.64 g/mol
LogP7.46
Rot. Bonds14

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

4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10051264) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID10051264
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCCC(CCC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C30H38N2O4/c1-4-6-11-25(10-5-2)32-18-17-24-21-23(15-16-27(24)32)22(3)20-29(33)31-26-12-7-8-13-28(26)36-19-9-14-30(34)35/h7-8,12-13,15-18,20-21,25H,4-6,9-11,14,19H2,1-3H3,(H,31,33)(H,34,35)/b22-20+
InChIKeyPTKISLBHPBYWKH-LSDHQDQOSA-N
XLogP7.46
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 57.46
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-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid with MolForge

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Related Compounds

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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
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CID 9830052
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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
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (CID 10051264) is 4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is CCCCC(CCC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21.
What is the InChIKey of 4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is PTKISLBHPBYWKH-LSDHQDQOSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-4-6-11-25(10-5-2)32-18-17-24-21-23(15-16-27(24)32)22(3)20-29(33)31-26-12-7-8-13-28(26)36-19-9-14-30(34)35/h7-8,12-13,15-18,20-21,25H,4-6,9-11,14,19H2,1-3H3,(H,31,33)(H,34,35)/b22-20+.
What are the key properties of 4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-(1-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 490.64 g/mol, XLogP of 7.46, 14 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-octan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10051264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).