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

C26H31NO4 — CID 11553564

IUPAC1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C26H31NO4/c1-2-3-4-5-6-7-10-20-13-15-22(16-14-20)31-19-21(28)17-27-18-24(26(29)30)23-11-8-9-12-25(23)27/h8-9,11-16,18H,2-7,10,17,19H2,1H3,(H,29,30)
InChIKeyZANBVDATZXNQDD-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.89
Rot. Bonds13

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

1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid (PubChem CID 11553564) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid
PubChem CID11553564
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C26H31NO4/c1-2-3-4-5-6-7-10-20-13-15-22(16-14-20)31-19-21(28)17-27-18-24(26(29)30)23-11-8-9-12-25(23)27/h8-9,11-16,18H,2-7,10,17,19H2,1H3,(H,29,30)
InChIKeyZANBVDATZXNQDD-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid?
The IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid (CID 11553564) is 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)c3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid?
The InChIKey is ZANBVDATZXNQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-2-3-4-5-6-7-10-20-13-15-22(16-14-20)31-19-21(28)17-27-18-24(26(29)30)23-11-8-9-12-25(23)27/h8-9,11-16,18H,2-7,10,17,19H2,1H3,(H,29,30).
What are the key properties of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid?
1-[3-(4-octylphenoxy)-2-oxopropyl]indole-3-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-3-carboxylic acid is sourced from PubChem (CID 11553564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).