2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide

C21H22N6O2 — CID 135846272

IUPAC2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide
SMILESCC(C)CCn1c(O)c(/N=N/C(=O)Cn2nnc3ccccc32)c2ccccc21
InChIInChI=1S/C21H22N6O2/c1-14(2)11-12-26-17-9-5-3-7-15(17)20(21(26)29)24-23-19(28)13-27-18-10-6-4-8-16(18)22-25-27/h3-10,14,29H,11-13H2,1-2H3/b24-23+
InChIKeyABYMYOIWFACRCS-WCWDXBQESA-N
MW390.45 g/mol
LogP4.45
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide

2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide (PubChem CID 135846272) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide
PubChem CID135846272
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide
SMILESCC(C)CCn1c(O)c(/N=N/C(=O)Cn2nnc3ccccc32)c2ccccc21
InChIInChI=1S/C21H22N6O2/c1-14(2)11-12-26-17-9-5-3-7-15(17)20(21(26)29)24-23-19(28)13-27-18-10-6-4-8-16(18)22-25-27/h3-10,14,29H,11-13H2,1-2H3/b24-23+
InChIKeyABYMYOIWFACRCS-WCWDXBQESA-N
XLogP4.45
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

diethyl-[2-[2-hydroxy-3-(3-methylbutanoyldiazenyl)indol-1-yl]ethyl]azanium
CID 135739771
N,N'-bis[(2-hydroxy-1-propylindol-3-yl)imino]propanediamide;propanedihydrazide
CID 135810850
N-[1-(2-ethoxyethyl)-2-hydroxyindol-3-yl]imino-2-(2-oxo-1-pyridinyl)acetamide
CID 135702543
N-[2-hydroxy-5-methoxy-1-(3-methylbutyl)indol-3-yl]iminobenzamide
CID 4507272
methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate
CID 3755170
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
2-[3-[(2-anilinoacetyl)diazenyl]-2-hydroxyindol-1-yl]acetic acid
CID 1255359
methyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
CID 932258
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide
CID 135629759
(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366
ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate
CID 135725774

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide (CID 135846272) is 2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide is CC(C)CCn1c(O)c(/N=N/C(=O)Cn2nnc3ccccc32)c2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide?
The InChIKey is ABYMYOIWFACRCS-WCWDXBQESA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14(2)11-12-26-17-9-5-3-7-15(17)20(21(26)29)24-23-19(28)13-27-18-10-6-4-8-16(18)22-25-27/h3-10,14,29H,11-13H2,1-2H3/b24-23+.
What are the key properties of 2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide?
2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide has a molecular weight of 390.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[2-hydroxy-1-(3-methylbutyl)indol-3-yl]iminoacetamide is sourced from PubChem (CID 135846272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).