N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide

C18H13BrN4O3 — CID 135517429

IUPACN-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide
SMILESCCc1nc2cc(C(=O)/N=N/c3c(O)[nH]c4cc(Br)ccc34)ccc2o1
InChIInChI=1S/C18H13BrN4O3/c1-2-15-20-13-7-9(3-6-14(13)26-15)17(24)23-22-16-11-5-4-10(19)8-12(11)21-18(16)25/h3-8,21,25H,2H2,1H3/b23-22+
InChIKeyXPZKXYZEZBDEES-GHVJWSGMSA-N
MW413.23 g/mol
LogP5.26
Rot. Bonds3

About N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide

N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide (PubChem CID 135517429) has the molecular formula C18H13BrN4O3 and a molecular weight of 413.23 g/mol. Its IUPAC name is N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide
PubChem CID135517429
Molecular FormulaC18H13BrN4O3
Molecular Weight413.23 g/mol
Exact Mass412.02
IUPAC NameN-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide
SMILESCCc1nc2cc(C(=O)/N=N/c3c(O)[nH]c4cc(Br)ccc34)ccc2o1
InChIInChI=1S/C18H13BrN4O3/c1-2-15-20-13-7-9(3-6-14(13)26-15)17(24)23-22-16-11-5-4-10(19)8-12(11)21-18(16)25/h3-8,21,25H,2H2,1H3/b23-22+
InChIKeyXPZKXYZEZBDEES-GHVJWSGMSA-N
XLogP5.26
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.23
LogP ≤ 55.26
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-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide (CID 135517429) is N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide is CCc1nc2cc(C(=O)/N=N/c3c(O)[nH]c4cc(Br)ccc34)ccc2o1.
What is the InChIKey of N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide?
The InChIKey is XPZKXYZEZBDEES-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H13BrN4O3/c1-2-15-20-13-7-9(3-6-14(13)26-15)17(24)23-22-16-11-5-4-10(19)8-12(11)21-18(16)25/h3-8,21,25H,2H2,1H3/b23-22+.
What are the key properties of N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide?
N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 413.23 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 135517429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).