1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid

C26H32N2O4 — CID 53323710

IUPAC1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OC/C(Cn2ccc3cc(C(=O)O)ccc32)=N/O)cc1
InChIInChI=1S/C26H32N2O4/c1-2-3-4-5-6-7-8-20-9-12-24(13-10-20)32-19-23(27-31)18-28-16-15-21-17-22(26(29)30)11-14-25(21)28/h9-17,31H,2-8,18-19H2,1H3,(H,29,30)/b27-23+
InChIKeyRLXZDZQLYPAAMB-SLEBQGDGSA-N
MW436.55 g/mol
LogP6.15
Rot. Bonds13

About 1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid

1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid (PubChem CID 53323710) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
PubChem CID53323710
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OC/C(Cn2ccc3cc(C(=O)O)ccc32)=N/O)cc1
InChIInChI=1S/C26H32N2O4/c1-2-3-4-5-6-7-8-20-9-12-24(13-10-20)32-19-23(27-31)18-28-16-15-21-17-22(26(29)30)11-14-25(21)28/h9-17,31H,2-8,18-19H2,1H3,(H,29,30)/b27-23+
InChIKeyRLXZDZQLYPAAMB-SLEBQGDGSA-N
XLogP6.15
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tiplasinin
CID 6450819
Pci-34051
CID 24753719
1-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
CID 11670893
FXIa-IN-7
CID 146672980
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
5-[2-[2-(2-Ethylphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123387804
1-(3-(4-Phenoxyphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 46868337
1-{1-[2-(Hydroxymethyl)phenyl]-7-Phenoxyindolizin-3-Yl}ethanone
CID 70680608
1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-ylphenyl]-2-hydroxyethyl]indole-7-carboxylic acid
CID 156020592
1-(4-Ethoxy-benzoyl)-1H-indole-3-carboxylic acid methyl ester
CID 891308
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The IUPAC name of 1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid (CID 53323710) is 1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OC/C(Cn2ccc3cc(C(=O)O)ccc32)=N/O)cc1.
What is the InChIKey of 1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The InChIKey is RLXZDZQLYPAAMB-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-2-3-4-5-6-7-8-20-9-12-24(13-10-20)32-19-23(27-31)18-28-16-15-21-17-22(26(29)30)11-14-25(21)28/h9-17,31H,2-8,18-19H2,1H3,(H,29,30)/b27-23+.
What are the key properties of 1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid has a molecular weight of 436.55 g/mol, XLogP of 6.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid is sourced from PubChem (CID 53323710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).