N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide

C18H15Br2N3O4 — CID 1381523

IUPACN-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)/N=N/c2c(O)[nH]c3c(Br)cc(C)cc23)c(Br)c1
InChIInChI=1S/C18H15Br2N3O4/c1-9-5-11-16(13(20)6-9)21-18(25)17(11)23-22-15(24)8-27-14-4-3-10(26-2)7-12(14)19/h3-7,21,25H,8H2,1-2H3/b23-22+
InChIKeySZWPBGPKSGWWEN-GHVJWSGMSA-N
MW497.14 g/mol
LogP5.40
Rot. Bonds5

About N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide

N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide (PubChem CID 1381523) has the molecular formula C18H15Br2N3O4 and a molecular weight of 497.14 g/mol. Its IUPAC name is N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide
PubChem CID1381523
Molecular FormulaC18H15Br2N3O4
Molecular Weight497.14 g/mol
Exact Mass494.94
IUPAC NameN-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)/N=N/c2c(O)[nH]c3c(Br)cc(C)cc23)c(Br)c1
InChIInChI=1S/C18H15Br2N3O4/c1-9-5-11-16(13(20)6-9)21-18(25)17(11)23-22-15(24)8-27-14-4-3-10(26-2)7-12(14)19/h3-7,21,25H,8H2,1-2H3/b23-22+
InChIKeySZWPBGPKSGWWEN-GHVJWSGMSA-N
XLogP5.40
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.14
LogP ≤ 55.40
H-Bond Donors ≤ 52
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-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide?
The IUPAC name of N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide (CID 1381523) is N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)/N=N/c2c(O)[nH]c3c(Br)cc(C)cc23)c(Br)c1.
What is the InChIKey of N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide?
The InChIKey is SZWPBGPKSGWWEN-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H15Br2N3O4/c1-9-5-11-16(13(20)6-9)21-18(25)17(11)23-22-15(24)8-27-14-4-3-10(26-2)7-12(14)19/h3-7,21,25H,8H2,1-2H3/b23-22+.
What are the key properties of N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide?
N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide has a molecular weight of 497.14 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-bromo-4-methoxyphenoxy)acetamide is sourced from PubChem (CID 1381523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).