3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione

C52H75FN4O4 — CID 136952103

IUPAC3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione
SMILESCCCCCCCCCCCCCCCCn1c(O)c(C2=NC(=O)C(c3c(O)n(CCCCCCCCCCCCCCCC)c4ccc(F)cc34)=NC2=O)c2ccccc21
InChIInChI=1S/C52H75FN4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-56-43-34-30-29-33-41(43)45(51(56)60)47-49(58)55-48(50(59)54-47)46-42-39-40(53)35-36-44(42)57(52(46)61)38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-36,39,60-61H,3-28,31-32,37-38H2,1-2H3
InChIKeyNTVAUDWXOVAVCE-UHFFFAOYSA-N
MW839.19 g/mol
LogP14.45
Rot. Bonds32

About 3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione

3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione (PubChem CID 136952103) has the molecular formula C52H75FN4O4 and a molecular weight of 839.19 g/mol. Its IUPAC name is 3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione.

Molecular Properties

Compound Name3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione
PubChem CID136952103
Molecular FormulaC52H75FN4O4
Molecular Weight839.19 g/mol
Exact Mass838.58
IUPAC Name3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione
SMILESCCCCCCCCCCCCCCCCn1c(O)c(C2=NC(=O)C(c3c(O)n(CCCCCCCCCCCCCCCC)c4ccc(F)cc34)=NC2=O)c2ccccc21
InChIInChI=1S/C52H75FN4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-56-43-34-30-29-33-41(43)45(51(56)60)47-49(58)55-48(50(59)54-47)46-42-39-40(53)35-36-44(42)57(52(46)61)38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-36,39,60-61H,3-28,31-32,37-38H2,1-2H3
InChIKeyNTVAUDWXOVAVCE-UHFFFAOYSA-N
XLogP14.45
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.19
LogP ≤ 514.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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benzene;9-octylcarbazole
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(9-dodecylcarbazol-3-yl)methanol
CID 151995019
2-(3-fluorocarbazol-9-yl)ethanol
CID 90309942
2-(1-butyl-6-fluoro-4-oxoquinolin-2-yl)acetic acid
CID 82248619
tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate
CID 135881483

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione?
The IUPAC name of 3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione (CID 136952103) is 3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione.
What is the SMILES notation for 3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione?
The canonical SMILES for 3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione is CCCCCCCCCCCCCCCCn1c(O)c(C2=NC(=O)C(c3c(O)n(CCCCCCCCCCCCCCCC)c4ccc(F)cc34)=NC2=O)c2ccccc21.
What is the InChIKey of 3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione?
The InChIKey is NTVAUDWXOVAVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H75FN4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-56-43-34-30-29-33-41(43)45(51(56)60)47-49(58)55-48(50(59)54-47)46-42-39-40(53)35-36-44(42)57(52(46)61)38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-36,39,60-61H,3-28,31-32,37-38H2,1-2H3.
What are the key properties of 3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione?
3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione has a molecular weight of 839.19 g/mol, XLogP of 14.45, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione is sourced from PubChem (CID 136952103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).