3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one

C17H19N3O3 — CID 139634999

IUPAC3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one
SMILESCCC(C)c1c(=O)n(C)c(-c2c[nH]c3ccccc23)c(O)[n+]1[O-]
InChIInChI=1S/C17H19N3O3/c1-4-10(2)14-16(21)19(3)15(17(22)20(14)23)12-9-18-13-8-6-5-7-11(12)13/h5-10,18,22H,4H2,1-3H3
InChIKeyIHXXXFKMNLOTPC-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.39
Rot. Bonds3

About 3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one

3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one (PubChem CID 139634999) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one.

Molecular Properties

Compound Name3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one
PubChem CID139634999
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one
SMILESCCC(C)c1c(=O)n(C)c(-c2c[nH]c3ccccc23)c(O)[n+]1[O-]
InChIInChI=1S/C17H19N3O3/c1-4-10(2)14-16(21)19(3)15(17(22)20(14)23)12-9-18-13-8-6-5-7-11(12)13/h5-10,18,22H,4H2,1-3H3
InChIKeyIHXXXFKMNLOTPC-UHFFFAOYSA-N
XLogP2.39
TPSA84.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-diol
CID 91429863
3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one
CID 136785939
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
3-[5-[(2S)-butan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-1H-indole
CID 135768479
1-[2-(1H-indol-3-yl)phenyl]propan-1-one
CID 174611519
3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one
CID 166558530
7-ethyl-3-(1H-indol-3-yl)-1H-indole
CID 46901494
5-(1-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]-1-methylimidazolidine-2,4-dione
CID 167774874
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135768486
3-(5-bromo-3-propylimidazol-4-yl)-1H-indole
CID 175082836
(3R)-3-(1H-indol-3-yl)butan-1-ol
CID 93483686
N-[(2R)-butan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117283

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one?
The IUPAC name of 3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one (CID 139634999) is 3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one.
What is the SMILES notation for 3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one?
The canonical SMILES for 3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one is CCC(C)c1c(=O)n(C)c(-c2c[nH]c3ccccc23)c(O)[n+]1[O-].
What is the InChIKey of 3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one?
The InChIKey is IHXXXFKMNLOTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-4-10(2)14-16(21)19(3)15(17(22)20(14)23)12-9-18-13-8-6-5-7-11(12)13/h5-10,18,22H,4H2,1-3H3.
What are the key properties of 3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one?
3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one has a molecular weight of 313.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one is sourced from PubChem (CID 139634999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).