1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid

C27H34N2O4 — CID 57401913

IUPAC1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(Cn2ccc3cc(C(=O)O)ccc32)=NOC)cc1
InChIInChI=1S/C27H34N2O4/c1-3-4-5-6-7-8-9-21-10-13-25(14-11-21)33-20-24(28-32-2)19-29-17-16-22-18-23(27(30)31)12-15-26(22)29/h10-18H,3-9,19-20H2,1-2H3,(H,30,31)
InChIKeyFHVYMCFCSPJNMA-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.32
Rot. Bonds14

About 1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid

1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid (PubChem CID 57401913) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
PubChem CID57401913
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(Cn2ccc3cc(C(=O)O)ccc32)=NOC)cc1
InChIInChI=1S/C27H34N2O4/c1-3-4-5-6-7-8-9-21-10-13-25(14-11-21)33-20-24(28-32-2)19-29-17-16-22-18-23(27(30)31)12-15-26(22)29/h10-18H,3-9,19-20H2,1-2H3,(H,30,31)
InChIKeyFHVYMCFCSPJNMA-UHFFFAOYSA-N
XLogP6.32
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The IUPAC name of 1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid (CID 57401913) is 1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(Cn2ccc3cc(C(=O)O)ccc32)=NOC)cc1.
What is the InChIKey of 1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The InChIKey is FHVYMCFCSPJNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-3-4-5-6-7-8-9-21-10-13-25(14-11-21)33-20-24(28-32-2)19-29-17-16-22-18-23(27(30)31)12-15-26(22)29/h10-18H,3-9,19-20H2,1-2H3,(H,30,31).
What are the key properties of 1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid has a molecular weight of 450.58 g/mol, XLogP of 6.32, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid is sourced from PubChem (CID 57401913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).