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

C28H33NO5 — CID 11554459

IUPAC3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)=O)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C28H33NO5/c1-3-4-5-6-7-8-9-21-10-13-24(14-11-21)34-19-23(31)17-29-18-26(20(2)30)25-16-22(28(32)33)12-15-27(25)29/h10-16,18H,3-9,17,19H2,1-2H3,(H,32,33)
InChIKeyISKXPUZPVCCNMQ-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.09
Rot. Bonds14

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

3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (PubChem CID 11554459) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
PubChem CID11554459
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)=O)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C28H33NO5/c1-3-4-5-6-7-8-9-21-10-13-24(14-11-21)34-19-23(31)17-29-18-26(20(2)30)25-16-22(28(32)33)12-15-27(25)29/h10-16,18H,3-9,17,19H2,1-2H3,(H,32,33)
InChIKeyISKXPUZPVCCNMQ-UHFFFAOYSA-N
XLogP6.09
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The IUPAC name of 3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (CID 11554459) is 3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)=O)c3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The InChIKey is ISKXPUZPVCCNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-3-4-5-6-7-8-9-21-10-13-24(14-11-21)34-19-23(31)17-29-18-26(20(2)30)25-16-22(28(32)33)12-15-27(25)29/h10-16,18H,3-9,17,19H2,1-2H3,(H,32,33).
What are the key properties of 3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid has a molecular weight of 463.57 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is sourced from PubChem (CID 11554459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).