5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one

C16H12BrClFNO — CID 61097941

IUPAC5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Br)c3c(F)cccc3Cl)ccc21
InChIInChI=1S/C16H12BrClFNO/c1-20-13-6-5-9(7-10(13)8-14(20)21)16(17)15-11(18)3-2-4-12(15)19/h2-7,16H,8H2,1H3
InChIKeyGYCWJSCSPIPIKL-UHFFFAOYSA-N
MW368.63 g/mol
LogP4.48
Rot. Bonds2

About 5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one

5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 61097941) has the molecular formula C16H12BrClFNO and a molecular weight of 368.63 g/mol. Its IUPAC name is 5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one
PubChem CID61097941
Molecular FormulaC16H12BrClFNO
Molecular Weight368.63 g/mol
Exact Mass366.98
IUPAC Name5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Br)c3c(F)cccc3Cl)ccc21
InChIInChI=1S/C16H12BrClFNO/c1-20-13-6-5-9(7-10(13)8-14(20)21)16(17)15-11(18)3-2-4-12(15)19/h2-7,16H,8H2,1H3
InChIKeyGYCWJSCSPIPIKL-UHFFFAOYSA-N
XLogP4.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 54.48
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-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61098949
5-[bromo-(3-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61098342
5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61096337
5-[chloro-(2-fluorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61085194
5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61098137
6-[bromo-(2-chloro-6-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439442
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 79747491
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-(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

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one (CID 61097941) is 5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(Br)c3c(F)cccc3Cl)ccc21.
What is the InChIKey of 5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is GYCWJSCSPIPIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO/c1-20-13-6-5-9(7-10(13)8-14(20)21)16(17)15-11(18)3-2-4-12(15)19/h2-7,16H,8H2,1H3.
What are the key properties of 5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one?
5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 368.63 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 61097941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).