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

C30H35NO7 — CID 25230917

IUPAC3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCC(=O)O)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C30H35NO7/c1-2-3-4-5-6-7-8-21-9-12-24(13-10-21)38-20-23(32)18-31-19-26(28(33)15-16-29(34)35)25-17-22(30(36)37)11-14-27(25)31/h9-14,17,19H,2-8,15-16,18,20H2,1H3,(H,34,35)(H,36,37)
InChIKeyCILKLAAENJJNEQ-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.94
Rot. Bonds17

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

3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (PubChem CID 25230917) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is 3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
PubChem CID25230917
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCC(=O)O)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C30H35NO7/c1-2-3-4-5-6-7-8-21-9-12-24(13-10-21)38-20-23(32)18-31-19-26(28(33)15-16-29(34)35)25-17-22(30(36)37)11-14-27(25)31/h9-14,17,19H,2-8,15-16,18,20H2,1H3,(H,34,35)(H,36,37)
InChIKeyCILKLAAENJJNEQ-UHFFFAOYSA-N
XLogP5.94
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.94
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

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
3-(4-Carboxybutanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 25230918

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The IUPAC name of 3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (CID 25230917) is 3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The canonical SMILES for 3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCC(=O)O)c3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The InChIKey is CILKLAAENJJNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7/c1-2-3-4-5-6-7-8-21-9-12-24(13-10-21)38-20-23(32)18-31-19-26(28(33)15-16-29(34)35)25-17-22(30(36)37)11-14-27(25)31/h9-14,17,19H,2-8,15-16,18,20H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid has a molecular weight of 521.61 g/mol, XLogP of 5.94, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxypropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is sourced from PubChem (CID 25230917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).