N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide

C21H15BrN4O3 — CID 171365021

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide
SMILESCc1nc(-c2ccccc2O)ccc1C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H15BrN4O3/c1-11-13(7-9-16(23-11)14-4-2-3-5-18(14)27)20(28)26-25-19-15-10-12(22)6-8-17(15)24-21(19)29/h2-10,24,27,29H,1H3/b26-25+
InChIKeyMDJKZZFYAZBFGU-OCEACIFDSA-N
MW451.28 g/mol
LogP5.64
Rot. Bonds3

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide (PubChem CID 171365021) has the molecular formula C21H15BrN4O3 and a molecular weight of 451.28 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide
PubChem CID171365021
Molecular FormulaC21H15BrN4O3
Molecular Weight451.28 g/mol
Exact Mass450.03
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide
SMILESCc1nc(-c2ccccc2O)ccc1C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H15BrN4O3/c1-11-13(7-9-16(23-11)14-4-2-3-5-18(14)27)20(28)26-25-19-15-10-12(22)6-8-17(15)24-21(19)29/h2-10,24,27,29H,1H3/b26-25+
InChIKeyMDJKZZFYAZBFGU-OCEACIFDSA-N
XLogP5.64
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide (CID 171365021) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide is Cc1nc(-c2ccccc2O)ccc1C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide?
The InChIKey is MDJKZZFYAZBFGU-OCEACIFDSA-N. The full InChI is InChI=1S/C21H15BrN4O3/c1-11-13(7-9-16(23-11)14-4-2-3-5-18(14)27)20(28)26-25-19-15-10-12(22)6-8-17(15)24-21(19)29/h2-10,24,27,29H,1H3/b26-25+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide has a molecular weight of 451.28 g/mol, XLogP of 5.64, 3 rotatable bonds, 3 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]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 171365021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).