N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide

C16H9BrClF2N3O2 — CID 137172216

IUPACN-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide
SMILESCn1c(O)c(/N=N/C(=O)c2cc(F)c(F)cc2Cl)c2cc(Br)ccc21
InChIInChI=1S/C16H9BrClF2N3O2/c1-23-13-3-2-7(17)4-9(13)14(16(23)25)21-22-15(24)8-5-11(19)12(20)6-10(8)18/h2-6,25H,1H3/b22-21+
InChIKeySAELHNARWSZFPU-QURGRASLSA-N
MW428.62 g/mol
LogP5.50
Rot. Bonds2

About N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide

N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide (PubChem CID 137172216) has the molecular formula C16H9BrClF2N3O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide
PubChem CID137172216
Molecular FormulaC16H9BrClF2N3O2
Molecular Weight428.62 g/mol
Exact Mass426.95
IUPAC NameN-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide
SMILESCn1c(O)c(/N=N/C(=O)c2cc(F)c(F)cc2Cl)c2cc(Br)ccc21
InChIInChI=1S/C16H9BrClF2N3O2/c1-23-13-3-2-7(17)4-9(13)14(16(23)25)21-22-15(24)8-5-11(19)12(20)6-10(8)18/h2-6,25H,1H3/b22-21+
InChIKeySAELHNARWSZFPU-QURGRASLSA-N
XLogP5.50
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide (CID 137172216) is N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide is Cn1c(O)c(/N=N/C(=O)c2cc(F)c(F)cc2Cl)c2cc(Br)ccc21.
What is the InChIKey of N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide?
The InChIKey is SAELHNARWSZFPU-QURGRASLSA-N. The full InChI is InChI=1S/C16H9BrClF2N3O2/c1-23-13-3-2-7(17)4-9(13)14(16(23)25)21-22-15(24)8-5-11(19)12(20)6-10(8)18/h2-6,25H,1H3/b22-21+.
What are the key properties of N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide?
N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide has a molecular weight of 428.62 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 137172216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).