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

C28H35NO5 — CID 11532809

IUPAC1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C28H35NO5/c1-2-3-4-5-6-7-8-9-18-33-25-11-13-26(14-12-25)34-21-24(30)20-29-17-16-22-19-23(28(31)32)10-15-27(22)29/h10-17,19H,2-9,18,20-21H2,1H3,(H,31,32)
InChIKeyJPGAELIQPGNZNB-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.51
Rot. Bonds16

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

1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid (PubChem CID 11532809) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid
PubChem CID11532809
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C28H35NO5/c1-2-3-4-5-6-7-8-9-18-33-25-11-13-26(14-12-25)34-21-24(30)20-29-17-16-22-19-23(28(31)32)10-15-27(22)29/h10-17,19H,2-9,18,20-21H2,1H3,(H,31,32)
InChIKeyJPGAELIQPGNZNB-UHFFFAOYSA-N
XLogP6.51
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.51
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 1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The IUPAC name of 1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid (CID 11532809) is 1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid is CCCCCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The InChIKey is JPGAELIQPGNZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-2-3-4-5-6-7-8-9-18-33-25-11-13-26(14-12-25)34-21-24(30)20-29-17-16-22-19-23(28(31)32)10-15-27(22)29/h10-17,19H,2-9,18,20-21H2,1H3,(H,31,32).
What are the key properties of 1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid has a molecular weight of 465.59 g/mol, XLogP of 6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-decoxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid is sourced from PubChem (CID 11532809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).