N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide

C21H21BrN4O4 — CID 4542007

IUPACN'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
SMILESCC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H21BrN4O4/c1-21(2,11-12-3-6-14(27)7-4-12)24-17(28)10-18(29)25-26-19-15-9-13(22)5-8-16(15)23-20(19)30/h3-9,23,27,30H,10-11H2,1-2H3,(H,24,28)/b26-25+
InChIKeyWLDDBNZZUHCFIH-OCEACIFDSA-N
MW473.33 g/mol
LogP4.48
Rot. Bonds6

About N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide

N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide (PubChem CID 4542007) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
PubChem CID4542007
Molecular FormulaC21H21BrN4O4
Molecular Weight473.33 g/mol
Exact Mass472.07
IUPAC NameN'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
SMILESCC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H21BrN4O4/c1-21(2,11-12-3-6-14(27)7-4-12)24-17(28)10-18(29)25-26-19-15-9-13(22)5-8-16(15)23-20(19)30/h3-9,23,27,30H,10-11H2,1-2H3,(H,24,28)/b26-25+
InChIKeyWLDDBNZZUHCFIH-OCEACIFDSA-N
XLogP4.48
TPSA127.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
The IUPAC name of N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide (CID 4542007) is N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide.
What is the SMILES notation for N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
The canonical SMILES for N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide is CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12.
What is the InChIKey of N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
The InChIKey is WLDDBNZZUHCFIH-OCEACIFDSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c1-21(2,11-12-3-6-14(27)7-4-12)24-17(28)10-18(29)25-26-19-15-9-13(22)5-8-16(15)23-20(19)30/h3-9,23,27,30H,10-11H2,1-2H3,(H,24,28)/b26-25+.
What are the key properties of N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide has a molecular weight of 473.33 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide is sourced from PubChem (CID 4542007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).