3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one

C30H42InN3O6 — CID 16687179

IUPAC3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one
SMILESCCCCn1ccc(=O)c(O[In](Oc2c(C)n(CCCC)ccc2=O)Oc2c(C)n(CCCC)ccc2=O)c1C
InChIInChI=1S/3C10H15NO2.In/c3*1-3-4-6-11-7-5-9(12)10(13)8(11)2;/h3*5,7,13H,3-4,6H2,1-2H3;/q;;;+3/p-3
InChIKeyZKDKKGXZKSKBLE-UHFFFAOYSA-K
MW655.50 g/mol
LogP5.02
Rot. Bonds15

About 3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one

3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one (PubChem CID 16687179) has the molecular formula C30H42InN3O6 and a molecular weight of 655.50 g/mol. Its IUPAC name is 3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one.

Molecular Properties

Compound Name3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one
PubChem CID16687179
Molecular FormulaC30H42InN3O6
Molecular Weight655.50 g/mol
Exact Mass655.21
IUPAC Name3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one
SMILESCCCCn1ccc(=O)c(O[In](Oc2c(C)n(CCCC)ccc2=O)Oc2c(C)n(CCCC)ccc2=O)c1C
InChIInChI=1S/3C10H15NO2.In/c3*1-3-4-6-11-7-5-9(12)10(13)8(11)2;/h3*5,7,13H,3-4,6H2,1-2H3;/q;;;+3/p-3
InChIKeyZKDKKGXZKSKBLE-UHFFFAOYSA-K
XLogP5.02
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron
CID 10531560
1-decyl-3-hydroxy-2-methylpyridin-4-one
CID 14956309
3-hydroxy-1-[8-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)octyl]-2-methylpyridin-4-one
CID 19821577
3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride
CID 67948190
1-(3-aminopropyl)-3-hydroxy-2-methylpyridin-4-one
CID 11600788
1-hexyl-2-methyl-3-nitropyrrole
CID 15270101
2-methyl-1-pentylpyrrole-3-carboxylic acid
CID 84618035
3-butoxy-2-ethyl-1-(2-hydroxyethyl)pyridin-4-one
CID 90068928
1-[4-(dimethylamino)butyl]-3-hydroxy-2-methylpyridin-4-one
CID 82212099
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butoxy]pyridin-4-one
CID 84572401
3-butyl-1-ethylpyrimidine-2,4-dione
CID 63812534
[1-(2-ethoxyethyl)-2-methyl-4-oxo-3-pyridinyl] N,N-diethylcarbamate
CID 19862608

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one?
The IUPAC name of 3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one (CID 16687179) is 3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one.
What is the SMILES notation for 3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one?
The canonical SMILES for 3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one is CCCCn1ccc(=O)c(O[In](Oc2c(C)n(CCCC)ccc2=O)Oc2c(C)n(CCCC)ccc2=O)c1C.
What is the InChIKey of 3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one?
The InChIKey is ZKDKKGXZKSKBLE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H15NO2.In/c3*1-3-4-6-11-7-5-9(12)10(13)8(11)2;/h3*5,7,13H,3-4,6H2,1-2H3;/q;;;+3/p-3.
What are the key properties of 3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one?
3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one has a molecular weight of 655.50 g/mol, XLogP of 5.02, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one is sourced from PubChem (CID 16687179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).