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

C26H32N2O4 — CID 53324980

IUPAC1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OC/C(Cn2ccc3cc(C(=O)O)ccc32)=N\O)cc1
InChIInChI=1S/C26H32N2O4/c1-2-3-4-5-6-7-8-20-9-12-24(13-10-20)32-19-23(27-31)18-28-16-15-21-17-22(26(29)30)11-14-25(21)28/h9-17,31H,2-8,18-19H2,1H3,(H,29,30)/b27-23-
InChIKeyRLXZDZQLYPAAMB-VYIQYICTSA-N
MW436.55 g/mol
LogP6.15
Rot. Bonds13

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

1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid (PubChem CID 53324980) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
PubChem CID53324980
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OC/C(Cn2ccc3cc(C(=O)O)ccc32)=N\O)cc1
InChIInChI=1S/C26H32N2O4/c1-2-3-4-5-6-7-8-20-9-12-24(13-10-20)32-19-23(27-31)18-28-16-15-21-17-22(26(29)30)11-14-25(21)28/h9-17,31H,2-8,18-19H2,1H3,(H,29,30)/b27-23-
InChIKeyRLXZDZQLYPAAMB-VYIQYICTSA-N
XLogP6.15
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.15
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 6450819
CID 6450819
CID 24753719
CID 24753719
CID 11670893
CID 11670893
CID 146672980
CID 146672980
CID 7345532
CID 7345532
CID 9805325
CID 9805325
CID 123387804
CID 123387804
CID 46868337
CID 46868337
CID 70680608
CID 70680608
CID 156020592
CID 156020592
CID 891308
CID 891308
CID 16194518
CID 16194518

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The IUPAC name of 1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid (CID 53324980) is 1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OC/C(Cn2ccc3cc(C(=O)O)ccc32)=N\O)cc1.
What is the InChIKey of 1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The InChIKey is RLXZDZQLYPAAMB-VYIQYICTSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-2-3-4-5-6-7-8-20-9-12-24(13-10-20)32-19-23(27-31)18-28-16-15-21-17-22(26(29)30)11-14-25(21)28/h9-17,31H,2-8,18-19H2,1H3,(H,29,30)/b27-23-.
What are the key properties of 1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid has a molecular weight of 436.55 g/mol, XLogP of 6.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid is sourced from PubChem (CID 53324980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).