N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide

C17H13BrN4O5 — CID 3480340

IUPACN-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide
SMILESCc1cc2c(/N=N/C(=O)COc3ccc([N+](=O)[O-])cc3)c(O)[nH]c2cc1Br
InChIInChI=1S/C17H13BrN4O5/c1-9-6-12-14(7-13(9)18)19-17(24)16(12)21-20-15(23)8-27-11-4-2-10(3-5-11)22(25)26/h2-7,19,24H,8H2,1H3/b21-20+
InChIKeyWMILSSDIXCKUGG-QZQOTICOSA-N
MW433.22 g/mol
LogP4.54
Rot. Bonds5

About N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide

N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide (PubChem CID 3480340) has the molecular formula C17H13BrN4O5 and a molecular weight of 433.22 g/mol. Its IUPAC name is N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide
PubChem CID3480340
Molecular FormulaC17H13BrN4O5
Molecular Weight433.22 g/mol
Exact Mass432.01
IUPAC NameN-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide
SMILESCc1cc2c(/N=N/C(=O)COc3ccc([N+](=O)[O-])cc3)c(O)[nH]c2cc1Br
InChIInChI=1S/C17H13BrN4O5/c1-9-6-12-14(7-13(9)18)19-17(24)16(12)21-20-15(23)8-27-11-4-2-10(3-5-11)22(25)26/h2-7,19,24H,8H2,1H3/b21-20+
InChIKeyWMILSSDIXCKUGG-QZQOTICOSA-N
XLogP4.54
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.22
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 137034767
2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 172638845
N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-2-(2-methylphenoxy)acetamide
CID 4543096
N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-iodobenzamide
CID 1072227
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5090132
N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-2-(4-methylphenoxy)acetamide
CID 3566388
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-2-(2-methoxyphenoxy)acetamide
CID 3500750
2-(4-fluorophenoxy)-N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]acetamide
CID 135620348
6-bromo-5-methyl-3-nitroso-1H-indol-2-ol
CID 675822
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-4-methyl-3-nitrobenzamide
CID 3675152
4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid
CID 135530541

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide (CID 3480340) is N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide is Cc1cc2c(/N=N/C(=O)COc3ccc([N+](=O)[O-])cc3)c(O)[nH]c2cc1Br.
What is the InChIKey of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide?
The InChIKey is WMILSSDIXCKUGG-QZQOTICOSA-N. The full InChI is InChI=1S/C17H13BrN4O5/c1-9-6-12-14(7-13(9)18)19-17(24)16(12)21-20-15(23)8-27-11-4-2-10(3-5-11)22(25)26/h2-7,19,24H,8H2,1H3/b21-20+.
What are the key properties of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide?
N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide has a molecular weight of 433.22 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 3480340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).