1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione

C31H52N2O2 — CID 172715484

IUPAC1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione
SMILESCCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)C(=O)c2cccnc21
InChIInChI=1S/C31H52N2O2/c1-3-5-7-9-11-13-15-17-21-27(22-18-16-14-12-10-8-6-4-2)23-20-26-33-30-28(24-19-25-32-30)29(34)31(33)35/h19,24-25,27H,3-18,20-23,26H2,1-2H3
InChIKeyFUOQCLVNZIDCPV-UHFFFAOYSA-N
MW484.77 g/mol
LogP9.07
Rot. Bonds22

About 1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione

1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione (PubChem CID 172715484) has the molecular formula C31H52N2O2 and a molecular weight of 484.77 g/mol. Its IUPAC name is 1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione.

Molecular Properties

Compound Name1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione
PubChem CID172715484
Molecular FormulaC31H52N2O2
Molecular Weight484.77 g/mol
Exact Mass484.40
IUPAC Name1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione
SMILESCCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)C(=O)c2cccnc21
InChIInChI=1S/C31H52N2O2/c1-3-5-7-9-11-13-15-17-21-27(22-18-16-14-12-10-8-6-4-2)23-20-26-33-30-28(24-19-25-32-30)29(34)31(33)35/h19,24-25,27H,3-18,20-23,26H2,1-2H3
InChIKeyFUOQCLVNZIDCPV-UHFFFAOYSA-N
XLogP9.07
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine-2,3-dione
CID 141384491
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
1-(4-methyldodecyl)pyrrole-2,5-dione
CID 70003100
2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 164578837
1-nonyl-7-phenylindole-2,3-dione
CID 508422
7-bromo-1-pentylindole-2,3-dione
CID 61356330
1-(9,10-dimethyloctadecyl)pyrrole-2,5-dione
CID 129182834
5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 137451562
5-fluoro-1-heptylindole-2,3-dione
CID 43129613
1-hexadecylpyrrole-2,5-dione
CID 4526314
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173685

Frequently Asked Questions

What is the IUPAC name of 1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione?
The IUPAC name of 1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione (CID 172715484) is 1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione.
What is the SMILES notation for 1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione?
The canonical SMILES for 1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione is CCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)C(=O)c2cccnc21.
What is the InChIKey of 1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione?
The InChIKey is FUOQCLVNZIDCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O2/c1-3-5-7-9-11-13-15-17-21-27(22-18-16-14-12-10-8-6-4-2)23-20-26-33-30-28(24-19-25-32-30)29(34)31(33)35/h19,24-25,27H,3-18,20-23,26H2,1-2H3.
What are the key properties of 1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione?
1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione has a molecular weight of 484.77 g/mol, XLogP of 9.07, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione is sourced from PubChem (CID 172715484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).