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

C29H36N2O4 — CID 10050683

IUPAC4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCCCCCn1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C29H36N2O4/c1-3-4-5-6-9-17-31-18-16-24-21-23(14-15-26(24)31)22(2)20-28(32)30-25-11-7-8-12-27(25)35-19-10-13-29(33)34/h7-8,11-12,14-16,18,20-21H,3-6,9-10,13,17,19H2,1-2H3,(H,30,32)(H,33,34)/b22-20+
InChIKeyIXHQXYVHOWNNIL-LSDHQDQOSA-N
MW476.62 g/mol
LogP6.90
Rot. Bonds14

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

4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10050683) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID10050683
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCCCCCn1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIInChI=1S/C29H36N2O4/c1-3-4-5-6-9-17-31-18-16-24-21-23(14-15-26(24)31)22(2)20-28(32)30-25-11-7-8-12-27(25)35-19-10-13-29(33)34/h7-8,11-12,14-16,18,20-21H,3-6,9-10,13,17,19H2,1-2H3,(H,30,32)(H,33,34)/b22-20+
InChIKeyIXHQXYVHOWNNIL-LSDHQDQOSA-N
XLogP6.90
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.90
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-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (CID 10050683) is 4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is CCCCCCCn1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21.
What is the InChIKey of 4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is IXHQXYVHOWNNIL-LSDHQDQOSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-3-4-5-6-9-17-31-18-16-24-21-23(14-15-26(24)31)22(2)20-28(32)30-25-11-7-8-12-27(25)35-19-10-13-29(33)34/h7-8,11-12,14-16,18,20-21H,3-6,9-10,13,17,19H2,1-2H3,(H,30,32)(H,33,34)/b22-20+.
What are the key properties of 4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-(1-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 476.62 g/mol, XLogP of 6.90, 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-heptylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10050683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).