5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one

C16H13BrClNO — CID 61098949

IUPAC5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Br)c3ccccc3Cl)ccc21
InChIInChI=1S/C16H13BrClNO/c1-19-14-7-6-10(8-11(14)9-15(19)20)16(17)12-4-2-3-5-13(12)18/h2-8,16H,9H2,1H3
InChIKeyOOMGHLSDGMAZJT-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.34
Rot. Bonds2

About 5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one

5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 61098949) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
PubChem CID61098949
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Br)c3ccccc3Cl)ccc21
InChIInChI=1S/C16H13BrClNO/c1-19-14-7-6-10(8-11(14)9-15(19)20)16(17)12-4-2-3-5-13(12)18/h2-8,16H,9H2,1H3
InChIKeyOOMGHLSDGMAZJT-UHFFFAOYSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[bromo-(3-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61098342
5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61097941
5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61098137
5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61096337
5-(1-chloroethyl)-1-methyl-3H-indol-2-one
CID 61084186
5-[chloro-(2,4-dichlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61084786
5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one
CID 61097344
5-[amino-(2-iodophenyl)methyl]-1-methyl-3H-indol-2-one
CID 43119567
5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one
CID 61097937
5-[chloro-(4-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61083787
5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
5-[chloro-(2-fluoro-3-methylphenyl)methyl]-1-methyl-3H-indol-2-one
CID 81481123

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one (CID 61098949) is 5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(Br)c3ccccc3Cl)ccc21.
What is the InChIKey of 5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is OOMGHLSDGMAZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-19-14-7-6-10(8-11(14)9-15(19)20)16(17)12-4-2-3-5-13(12)18/h2-8,16H,9H2,1H3.
What are the key properties of 5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one?
5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 350.64 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 61098949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).