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

C26H31NO4 — CID 11502687

IUPAC1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C26H31NO4/c1-2-3-4-5-6-7-10-20-13-15-23(16-14-20)31-19-22(28)18-27-24-12-9-8-11-21(24)17-25(27)26(29)30/h8-9,11-17H,2-7,10,18-19H2,1H3,(H,29,30)
InChIKeyJTBOONMBNMSTCO-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.89
Rot. Bonds13

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

1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid (PubChem CID 11502687) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid
PubChem CID11502687
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C26H31NO4/c1-2-3-4-5-6-7-10-20-13-15-23(16-14-20)31-19-22(28)18-27-24-12-9-8-11-21(24)17-25(27)26(29)30/h8-9,11-17H,2-7,10,18-19H2,1H3,(H,29,30)
InChIKeyJTBOONMBNMSTCO-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'}

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Related Compounds

2-(4-octylphenoxy)acetic acid
CID 27145
1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one
CID 134139447
1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one
CID 134150981
3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
CID 68841315
4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
CID 12992907
2-(4-hexylphenoxy)acetyl chloride
CID 86712364
2-(4-nonylphenoxy)acetamide
CID 54388059
3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 67541988
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-(ethoxymethyl)indole-2-carboxylic acid
CID 71445591
4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91234210

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid (CID 11502687) is 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2c(C(=O)O)cc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid?
The InChIKey is JTBOONMBNMSTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-2-3-4-5-6-7-10-20-13-15-23(16-14-20)31-19-22(28)18-27-24-12-9-8-11-21(24)17-25(27)26(29)30/h8-9,11-17H,2-7,10,18-19H2,1H3,(H,29,30).
What are the key properties of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid?
1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-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-2-carboxylic acid is sourced from PubChem (CID 11502687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).