1-hexadecylindole-2,3-dione

C24H37NO2 — CID 3772674

IUPAC1-hexadecylindole-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22-19-16-15-18-21(22)23(26)24(25)27/h15-16,18-19H,2-14,17,20H2,1H3
InChIKeyJLUGWHXZCKLPBY-UHFFFAOYSA-N
MW371.57 g/mol
LogP6.70
Rot. Bonds15

About 1-hexadecylindole-2,3-dione

1-hexadecylindole-2,3-dione (PubChem CID 3772674) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is 1-hexadecylindole-2,3-dione.

Molecular Properties

Compound Name1-hexadecylindole-2,3-dione
PubChem CID3772674
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Name1-hexadecylindole-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22-19-16-15-18-21(22)23(26)24(25)27/h15-16,18-19H,2-14,17,20H2,1H3
InChIKeyJLUGWHXZCKLPBY-UHFFFAOYSA-N
XLogP6.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecylindole-2,3-dione?
The IUPAC name of 1-hexadecylindole-2,3-dione (CID 3772674) is 1-hexadecylindole-2,3-dione.
What is the SMILES notation for 1-hexadecylindole-2,3-dione?
The canonical SMILES for 1-hexadecylindole-2,3-dione is CCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 1-hexadecylindole-2,3-dione?
The InChIKey is JLUGWHXZCKLPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22-19-16-15-18-21(22)23(26)24(25)27/h15-16,18-19H,2-14,17,20H2,1H3.
What are the key properties of 1-hexadecylindole-2,3-dione?
1-hexadecylindole-2,3-dione has a molecular weight of 371.57 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylindole-2,3-dione is sourced from PubChem (CID 3772674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).