1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one

C20H23N3O2 — CID 102100128

IUPAC1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one
SMILESCC(C)(C)/N=N/CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H23N3O2/c1-19(2,3)22-21-14-20(25)16-11-7-8-12-17(16)23(18(20)24)13-15-9-5-4-6-10-15/h4-12,25H,13-14H2,1-3H3/b22-21+
InChIKeyBHURQCWZTRKAFD-QURGRASLSA-N
MW337.42 g/mol
LogP3.67
Rot. Bonds4

About 1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one

1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 102100128) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one
PubChem CID102100128
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one
SMILESCC(C)(C)/N=N/CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H23N3O2/c1-19(2,3)22-21-14-20(25)16-11-7-8-12-17(16)23(18(20)24)13-15-9-5-4-6-10-15/h4-12,25H,13-14H2,1-3H3/b22-21+
InChIKeyBHURQCWZTRKAFD-QURGRASLSA-N
XLogP3.67
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 2957228
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1295142
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2956599
(3S)-1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-3-hydroxyindol-2-one
CID 72697986
1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 175205314
(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one
CID 7281988
3-hydroxy-1-[(3-methylphenyl)methyl]-3-phenacylindol-2-one
CID 3598775

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of 1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one (CID 102100128) is 1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one is CC(C)(C)/N=N/CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is BHURQCWZTRKAFD-QURGRASLSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-19(2,3)22-21-14-20(25)16-11-7-8-12-17(16)23(18(20)24)13-15-9-5-4-6-10-15/h4-12,25H,13-14H2,1-3H3/b22-21+.
What are the key properties of 1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one?
1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 337.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 102100128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).