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

C26H30ClNO4 — CID 11676881

IUPAC3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(Cl)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C26H30ClNO4/c1-2-3-4-5-6-7-8-19-9-12-22(13-10-19)32-18-21(29)16-28-17-24(27)23-15-20(26(30)31)11-14-25(23)28/h9-15,17H,2-8,16,18H2,1H3,(H,30,31)
InChIKeyDYGWDUYHDIXIJY-UHFFFAOYSA-N
MW455.98 g/mol
LogP6.54
Rot. Bonds13

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

3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (PubChem CID 11676881) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is 3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
PubChem CID11676881
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(Cl)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C26H30ClNO4/c1-2-3-4-5-6-7-8-19-9-12-22(13-10-19)32-18-21(29)16-28-17-24(27)23-15-20(26(30)31)11-14-25(23)28/h9-15,17H,2-8,16,18H2,1H3,(H,30,31)
InChIKeyDYGWDUYHDIXIJY-UHFFFAOYSA-N
XLogP6.54
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 56.54
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 3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The IUPAC name of 3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (CID 11676881) is 3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The canonical SMILES for 3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(Cl)c3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The InChIKey is DYGWDUYHDIXIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO4/c1-2-3-4-5-6-7-8-19-9-12-22(13-10-19)32-18-21(29)16-28-17-24(27)23-15-20(26(30)31)11-14-25(23)28/h9-15,17H,2-8,16,18H2,1H3,(H,30,31).
What are the key properties of 3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid has a molecular weight of 455.98 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is sourced from PubChem (CID 11676881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).