1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid

C28H33NO7 — CID 25113744

IUPAC1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CC(=O)O)cc1
InChIInChI=1S/C28H33NO7/c1-2-3-4-5-6-7-8-20-9-11-23(12-10-20)35-18-22(30)19-36-24-13-14-25-21(15-24)16-26(28(33)34)29(25)17-27(31)32/h9-16H,2-8,17-19H2,1H3,(H,31,32)(H,33,34)
InChIKeySWALSXUCDZPJJX-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.35
Rot. Bonds16

About 1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid

1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid (PubChem CID 25113744) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is 1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid
PubChem CID25113744
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CC(=O)O)cc1
InChIInChI=1S/C28H33NO7/c1-2-3-4-5-6-7-8-20-9-11-23(12-10-20)35-18-22(30)19-36-24-13-14-25-21(15-24)16-26(28(33)34)29(25)17-27(31)32/h9-16H,2-8,17-19H2,1H3,(H,31,32)(H,33,34)
InChIKeySWALSXUCDZPJJX-UHFFFAOYSA-N
XLogP5.35
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.35
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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Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid (CID 25113744) is 1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CC(=O)O)cc1.
What is the InChIKey of 1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid?
The InChIKey is SWALSXUCDZPJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO7/c1-2-3-4-5-6-7-8-20-9-11-23(12-10-20)35-18-22(30)19-36-24-13-14-25-21(15-24)16-26(28(33)34)29(25)17-27(31)32/h9-16H,2-8,17-19H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid?
1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid has a molecular weight of 495.57 g/mol, XLogP of 5.35, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid is sourced from PubChem (CID 25113744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).