1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde

C26H31NO3 — CID 11718385

IUPAC1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C=O)ccc32)cc1
InChIInChI=1S/C26H31NO3/c1-2-3-4-5-6-7-8-21-9-12-25(13-10-21)30-20-24(29)18-27-16-15-23-17-22(19-28)11-14-26(23)27/h9-17,19H,2-8,18,20H2,1H3
InChIKeySPULLVSMHOMOCO-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.00
Rot. Bonds13

About 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde

1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde (PubChem CID 11718385) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde.

Molecular Properties

Compound Name1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde
PubChem CID11718385
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C=O)ccc32)cc1
InChIInChI=1S/C26H31NO3/c1-2-3-4-5-6-7-8-21-9-12-25(13-10-21)30-20-24(29)18-27-16-15-23-17-22(19-28)11-14-26(23)27/h9-17,19H,2-8,18,20H2,1H3
InChIKeySPULLVSMHOMOCO-UHFFFAOYSA-N
XLogP6.00
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde?
The IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde (CID 11718385) is 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde.
What is the SMILES notation for 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde?
The canonical SMILES for 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde is CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C=O)ccc32)cc1.
What is the InChIKey of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde?
The InChIKey is SPULLVSMHOMOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-2-3-4-5-6-7-8-21-9-12-25(13-10-21)30-20-24(29)18-27-16-15-23-17-22(19-28)11-14-26(23)27/h9-17,19H,2-8,18,20H2,1H3.
What are the key properties of 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde?
1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde has a molecular weight of 405.54 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carbaldehyde is sourced from PubChem (CID 11718385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).