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

C32H39NO7 — CID 25230919

IUPAC3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCCC(=O)O)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C32H39NO7/c1-2-3-4-5-6-7-10-23-13-16-26(17-14-23)40-22-25(34)20-33-21-28(30(35)11-8-9-12-31(36)37)27-19-24(32(38)39)15-18-29(27)33/h13-19,21H,2-12,20,22H2,1H3,(H,36,37)(H,38,39)
InChIKeyQLVBBRQNAYNNQR-UHFFFAOYSA-N
MW549.66 g/mol
LogP6.72
Rot. Bonds19

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

3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (PubChem CID 25230919) has the molecular formula C32H39NO7 and a molecular weight of 549.66 g/mol. Its IUPAC name is 3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
PubChem CID25230919
Molecular FormulaC32H39NO7
Molecular Weight549.66 g/mol
Exact Mass549.27
IUPAC Name3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCCC(=O)O)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C32H39NO7/c1-2-3-4-5-6-7-10-23-13-16-26(17-14-23)40-22-25(34)20-33-21-28(30(35)11-8-9-12-31(36)37)27-19-24(32(38)39)15-18-29(27)33/h13-19,21H,2-12,20,22H2,1H3,(H,36,37)(H,38,39)
InChIKeyQLVBBRQNAYNNQR-UHFFFAOYSA-N
XLogP6.72
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 56.72
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
2-[(1-{3-[(6-Benzoyl-1-propyl-2-naphthyl)oxy]propyl}-1H-indol-4-YL)oxy]-2-methylpropanoic acid
CID 16090858
6-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11669478
FXIa-IN-7
CID 146672980
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-{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
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 3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The IUPAC name of 3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (CID 25230919) is 3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The canonical SMILES for 3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCCC(=O)O)c3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The InChIKey is QLVBBRQNAYNNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO7/c1-2-3-4-5-6-7-10-23-13-16-26(17-14-23)40-22-25(34)20-33-21-28(30(35)11-8-9-12-31(36)37)27-19-24(32(38)39)15-18-29(27)33/h13-19,21H,2-12,20,22H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid has a molecular weight of 549.66 g/mol, XLogP of 6.72, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carboxypentanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is sourced from PubChem (CID 25230919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).