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

C28H33NO6 — CID 11605391

IUPAC3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C28H33NO6/c1-3-4-5-6-7-8-9-20-10-13-23(14-11-20)35-19-22(30)17-29-18-25(28(33)34-2)24-16-21(27(31)32)12-15-26(24)29/h10-16,18H,3-9,17,19H2,1-2H3,(H,31,32)
InChIKeyHISKNFWMNKKLHK-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.68
Rot. Bonds14

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

3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (PubChem CID 11605391) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
PubChem CID11605391
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C28H33NO6/c1-3-4-5-6-7-8-9-20-10-13-23(14-11-20)35-19-22(30)17-29-18-25(28(33)34-2)24-16-21(27(31)32)12-15-26(24)29/h10-16,18H,3-9,17,19H2,1-2H3,(H,31,32)
InChIKeyHISKNFWMNKKLHK-UHFFFAOYSA-N
XLogP5.68
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.68
H-Bond Donors ≤ 51
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 3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (CID 11605391) is 3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The InChIKey is HISKNFWMNKKLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-3-4-5-6-7-8-9-20-10-13-23(14-11-20)35-19-22(30)17-29-18-25(28(33)34-2)24-16-21(27(31)32)12-15-26(24)29/h10-16,18H,3-9,17,19H2,1-2H3,(H,31,32).
What are the key properties of 3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid has a molecular weight of 479.57 g/mol, XLogP of 5.68, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is sourced from PubChem (CID 11605391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).