3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid

C31H37NO7 — CID 25230918

IUPAC3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCC(=O)O)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C31H37NO7/c1-2-3-4-5-6-7-9-22-12-15-25(16-13-22)39-21-24(33)19-32-20-27(29(34)10-8-11-30(35)36)26-18-23(31(37)38)14-17-28(26)32/h12-18,20H,2-11,19,21H2,1H3,(H,35,36)(H,37,38)
InChIKeyFUCLEDLKGRLJSG-UHFFFAOYSA-N
MW535.64 g/mol
LogP6.33
Rot. Bonds18

About 3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid

3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (PubChem CID 25230918) has the molecular formula C31H37NO7 and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
PubChem CID25230918
Molecular FormulaC31H37NO7
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Name3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCC(=O)O)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C31H37NO7/c1-2-3-4-5-6-7-9-22-12-15-25(16-13-22)39-21-24(33)19-32-20-27(29(34)10-8-11-30(35)36)26-18-23(31(37)38)14-17-28(26)32/h12-18,20H,2-11,19,21H2,1H3,(H,35,36)(H,37,38)
InChIKeyFUCLEDLKGRLJSG-UHFFFAOYSA-N
XLogP6.33
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
Tiplasinin
CID 6450819
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
1-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
CID 11670893
6-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11669478
3-(3-Methyl-1,2,4-oxadiazol-5-yl)-1-(3-(4-octylphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 49851588
Duometacin
CID 71912
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
3-Acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 11554459
3-(methoxycarbonyl)-1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-indole-5-carboxylic acid
CID 11605391
1-(3-(4-Octylphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 11690325

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The IUPAC name of 3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (CID 25230918) is 3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The canonical SMILES for 3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCC(=O)O)c3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The InChIKey is FUCLEDLKGRLJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO7/c1-2-3-4-5-6-7-9-22-12-15-25(16-13-22)39-21-24(33)19-32-20-27(29(34)10-8-11-30(35)36)26-18-23(31(37)38)14-17-28(26)32/h12-18,20H,2-11,19,21H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid has a molecular weight of 535.64 g/mol, XLogP of 6.33, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is sourced from PubChem (CID 25230918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).