2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide

C23H21N3O2 — CID 51347938

IUPAC2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide
SMILESCc1cccc(C)c1-c1c(-c2ccc(O)cc2)c2ccccc2n1/C(N)=N/O
InChIInChI=1S/C23H21N3O2/c1-14-6-5-7-15(2)20(14)22-21(16-10-12-17(27)13-11-16)18-8-3-4-9-19(18)26(22)23(24)25-28/h3-13,27-28H,1-2H3,(H2,24,25)
InChIKeyNPVOWFUAVBKKLF-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.85
Rot. Bonds2

About 2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide

2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide (PubChem CID 51347938) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide
PubChem CID51347938
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide
SMILESCc1cccc(C)c1-c1c(-c2ccc(O)cc2)c2ccccc2n1/C(N)=N/O
InChIInChI=1S/C23H21N3O2/c1-14-6-5-7-15(2)20(14)22-21(16-10-12-17(27)13-11-16)18-8-3-4-9-19(18)26(22)23(24)25-28/h3-13,27-28H,1-2H3,(H2,24,25)
InChIKeyNPVOWFUAVBKKLF-UHFFFAOYSA-N
XLogP4.85
TPSA83.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide?
The IUPAC name of 2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide (CID 51347938) is 2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide?
The canonical SMILES for 2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide is Cc1cccc(C)c1-c1c(-c2ccc(O)cc2)c2ccccc2n1/C(N)=N/O.
What is the InChIKey of 2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide?
The InChIKey is NPVOWFUAVBKKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-14-6-5-7-15(2)20(14)22-21(16-10-12-17(27)13-11-16)18-8-3-4-9-19(18)26(22)23(24)25-28/h3-13,27-28H,1-2H3,(H2,24,25).
What are the key properties of 2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide?
2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide has a molecular weight of 371.44 g/mol, XLogP of 4.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)indole-1-carboximidamide is sourced from PubChem (CID 51347938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).