1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid

C26H31NO4 — CID 11647468

IUPAC1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C26H31NO4/c1-2-3-4-5-6-7-8-20-9-13-24(14-10-20)31-19-23(28)18-27-16-15-21-11-12-22(26(29)30)17-25(21)27/h9-17H,2-8,18-19H2,1H3,(H,29,30)
InChIKeyYRYOEVQZRFTJRH-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.89
Rot. Bonds13

About 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid

1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid (PubChem CID 11647468) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
PubChem CID11647468
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C26H31NO4/c1-2-3-4-5-6-7-8-20-9-13-24(14-10-20)31-19-23(28)18-27-16-15-21-11-12-22(26(29)30)17-25(21)27/h9-17H,2-8,18-19H2,1H3,(H,29,30)
InChIKeyYRYOEVQZRFTJRH-UHFFFAOYSA-N
XLogP5.89
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
Pci-34051
CID 24753719
Mk 3281
CID 49800096
1-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
CID 11670893
Pyrrole-derivative1
CID 21101227
2-[(1-{3-[(6-Benzoyl-1-propyl-2-naphthyl)oxy]propyl}-1H-indol-4-YL)oxy]-2-methylpropanoic acid
CID 16090858
2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
[(1-{3-[(6-Benzoyl-1-Propyl-2-Naphthyl)oxy]propyl}-1h-Indol-5-Yl)oxy]acetic Acid
CID 16090857
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid?
The IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid (CID 11647468) is 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2ccc3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid?
The InChIKey is YRYOEVQZRFTJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-2-3-4-5-6-7-8-20-9-13-24(14-10-20)31-19-23(28)18-27-16-15-21-11-12-22(26(29)30)17-25(21)27/h9-17H,2-8,18-19H2,1H3,(H,29,30).
What are the key properties of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid?
1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid is sourced from PubChem (CID 11647468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).