1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one

C21H26N4O4 — CID 163695564

IUPAC1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)c1ccc2[nH]c(C(=O)c3cn(CCOCCO)nn3)cc2c1
InChIInChI=1S/C21H26N4O4/c1-13(2)14(3)20(27)15-4-5-17-16(10-15)11-18(22-17)21(28)19-12-25(24-23-19)6-8-29-9-7-26/h4-5,10-14,22,26H,6-9H2,1-3H3
InChIKeyJWQUKNKAZBMLFE-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.47
Rot. Bonds10

About 1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one

1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one (PubChem CID 163695564) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one
PubChem CID163695564
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)c1ccc2[nH]c(C(=O)c3cn(CCOCCO)nn3)cc2c1
InChIInChI=1S/C21H26N4O4/c1-13(2)14(3)20(27)15-4-5-17-16(10-15)11-18(22-17)21(28)19-12-25(24-23-19)6-8-29-9-7-26/h4-5,10-14,22,26H,6-9H2,1-3H3
InChIKeyJWQUKNKAZBMLFE-UHFFFAOYSA-N
XLogP2.47
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide
CID 75183196
N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide
CID 177155038
1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 130468342
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide
CID 46240611
4-amino-N-[2-(2,2-dimethylpropanoyl)indolizin-6-yl]benzamide;4-amino-N-[2-(2,2-dimethylpropanoyl)indolizin-7-yl]benzamide;N-[2-(2,2-dimethylpropanoyl)indolizin-6-yl]-4-hydroxybenzamide;N-[2-(2,2-dimethylpropanoyl)indolizin-7-yl]-4-hydroxybenzamide;N-[2-(2,2-dimethylpropanoyl)indolizin-6-yl]-5-hydroxy-1H-indole-2-carboxamide;N-[2-(2,2-dimethylpropanoyl)indolizin-7-yl]-5-hydroxy-1H-indole-2-carboxamide;N-[2-(2,2-dimethylpropanoyl)indolizin-6-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide
CID 160572157
1-[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]-2-methylpropan-2-ol
CID 90985884
1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone
CID 164663036
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978
ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one
CID 163269188
ethyl 5-[[(2R)-1-methoxypropan-2-yl]carbamoyl]-1H-indole-2-carboxylate
CID 35439173
2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one
CID 178080693
2-[2-[4-(methylaminomethyl)triazol-1-yl]ethoxy]ethanol
CID 66215241

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one (CID 163695564) is 1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)c1ccc2[nH]c(C(=O)c3cn(CCOCCO)nn3)cc2c1.
What is the InChIKey of 1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one?
The InChIKey is JWQUKNKAZBMLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13(2)14(3)20(27)15-4-5-17-16(10-15)11-18(22-17)21(28)19-12-25(24-23-19)6-8-29-9-7-26/h4-5,10-14,22,26H,6-9H2,1-3H3.
What are the key properties of 1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one?
1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one has a molecular weight of 398.46 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carbonyl]-1H-indol-5-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 163695564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).