N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide

C23H18BrN3O2 — CID 3984836

IUPACN-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
SMILESCc1cccc(C(=O)/N=N/c2c(O)n(Cc3ccccc3)c3ccc(Br)cc23)c1
InChIInChI=1S/C23H18BrN3O2/c1-15-6-5-9-17(12-15)22(28)26-25-21-19-13-18(24)10-11-20(19)27(23(21)29)14-16-7-3-2-4-8-16/h2-13,29H,14H2,1H3/b26-25+
InChIKeyPAQCBVGKVJRYNY-OCEACIFDSA-N
MW448.32 g/mol
LogP6.39
Rot. Bonds4

About N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide

N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide (PubChem CID 3984836) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
PubChem CID3984836
Molecular FormulaC23H18BrN3O2
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC NameN-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
SMILESCc1cccc(C(=O)/N=N/c2c(O)n(Cc3ccccc3)c3ccc(Br)cc23)c1
InChIInChI=1S/C23H18BrN3O2/c1-15-6-5-9-17(12-15)22(28)26-25-21-19-13-18(24)10-11-20(19)27(23(21)29)14-16-7-3-2-4-8-16/h2-13,29H,14H2,1H3/b26-25+
InChIKeyPAQCBVGKVJRYNY-OCEACIFDSA-N
XLogP6.39
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 56.39
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide?
The IUPAC name of N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide (CID 3984836) is N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide.
What is the SMILES notation for N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide?
The canonical SMILES for N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide is Cc1cccc(C(=O)/N=N/c2c(O)n(Cc3ccccc3)c3ccc(Br)cc23)c1.
What is the InChIKey of N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide?
The InChIKey is PAQCBVGKVJRYNY-OCEACIFDSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c1-15-6-5-9-17(12-15)22(28)26-25-21-19-13-18(24)10-11-20(19)27(23(21)29)14-16-7-3-2-4-8-16/h2-13,29H,14H2,1H3/b26-25+.
What are the key properties of N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide?
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide has a molecular weight of 448.32 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide is sourced from PubChem (CID 3984836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).