N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide

C19H17BrN4O4 — CID 1385202

IUPACN-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C19H17BrN4O4/c1-28-13-5-2-11(3-6-13)8-16(25)21-10-17(26)23-24-18-14-9-12(20)4-7-15(14)22-19(18)27/h2-7,9,22,27H,8,10H2,1H3,(H,21,25)/b24-23+
InChIKeyRESXCBLXAJQWFL-WCWDXBQESA-N
MW445.27 g/mol
LogP3.61
Rot. Bonds6

About N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide

N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 1385202) has the molecular formula C19H17BrN4O4 and a molecular weight of 445.27 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
PubChem CID1385202
Molecular FormulaC19H17BrN4O4
Molecular Weight445.27 g/mol
Exact Mass444.04
IUPAC NameN-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C19H17BrN4O4/c1-28-13-5-2-11(3-6-13)8-16(25)21-10-17(26)23-24-18-14-9-12(20)4-7-15(14)22-19(18)27/h2-7,9,22,27H,8,10H2,1H3,(H,21,25)/b24-23+
InChIKeyRESXCBLXAJQWFL-WCWDXBQESA-N
XLogP3.61
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.61
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-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide (CID 1385202) is N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is RESXCBLXAJQWFL-WCWDXBQESA-N. The full InChI is InChI=1S/C19H17BrN4O4/c1-28-13-5-2-11(3-6-13)8-16(25)21-10-17(26)23-24-18-14-9-12(20)4-7-15(14)22-19(18)27/h2-7,9,22,27H,8,10H2,1H3,(H,21,25)/b24-23+.
What are the key properties of N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?
N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 445.27 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1385202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).