6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one

C16H13BrN2O — CID 135470130

IUPAC6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one
SMILESCc1ccc(/N=C2\C(=O)Nc3cc(Br)c(C)cc32)cc1
InChIInChI=1S/C16H13BrN2O/c1-9-3-5-11(6-4-9)18-15-12-7-10(2)13(17)8-14(12)19-16(15)20/h3-8H,1-2H3,(H,18,19,20)
InChIKeyAHAQBVFGKWOQAG-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.14
Rot. Bonds1

About 6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one

6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one (PubChem CID 135470130) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one.

Molecular Properties

Compound Name6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one
PubChem CID135470130
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one
SMILESCc1ccc(/N=C2\C(=O)Nc3cc(Br)c(C)cc32)cc1
InChIInChI=1S/C16H13BrN2O/c1-9-3-5-11(6-4-9)18-15-12-7-10(2)13(17)8-14(12)19-16(15)20/h3-8H,1-2H3,(H,18,19,20)
InChIKeyAHAQBVFGKWOQAG-UHFFFAOYSA-N
XLogP4.14
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one?
The IUPAC name of 6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one (CID 135470130) is 6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one.
What is the SMILES notation for 6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one?
The canonical SMILES for 6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one is Cc1ccc(/N=C2\C(=O)Nc3cc(Br)c(C)cc32)cc1.
What is the InChIKey of 6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one?
The InChIKey is AHAQBVFGKWOQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-9-3-5-11(6-4-9)18-15-12-7-10(2)13(17)8-14(12)19-16(15)20/h3-8H,1-2H3,(H,18,19,20).
What are the key properties of 6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one?
6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one has a molecular weight of 329.20 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methyl-3-(4-methylphenyl)imino-1H-indol-2-one is sourced from PubChem (CID 135470130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).