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

C16H13BrINO — CID 61096337

IUPAC5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Br)c3cccc(I)c3)ccc21
InChIInChI=1S/C16H13BrINO/c1-19-14-6-5-11(7-12(14)9-15(19)20)16(17)10-3-2-4-13(18)8-10/h2-8,16H,9H2,1H3
InChIKeyFWGBTZRTNADVLX-UHFFFAOYSA-N
MW442.09 g/mol
LogP4.29
Rot. Bonds2

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

5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 61096337) has the molecular formula C16H13BrINO and a molecular weight of 442.09 g/mol. Its IUPAC name is 5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one
PubChem CID61096337
Molecular FormulaC16H13BrINO
Molecular Weight442.09 g/mol
Exact Mass440.92
IUPAC Name5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Br)c3cccc(I)c3)ccc21
InChIInChI=1S/C16H13BrINO/c1-19-14-6-5-11(7-12(14)9-15(19)20)16(17)10-3-2-4-13(18)8-10/h2-8,16H,9H2,1H3
InChIKeyFWGBTZRTNADVLX-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.09
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[bromo-(3-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61098342
5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61098137
5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61098949
5-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61097941
5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one
CID 61097344
5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one
CID 61097937
5-(1-chloroethyl)-1-methyl-3H-indol-2-one
CID 61084186
5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
5-[amino-(2-iodophenyl)methyl]-1-methyl-3H-indol-2-one
CID 43119567
5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220
5-[(2-iodophenyl)-(methylamino)methyl]-1-methyl-3H-indol-2-one
CID 43485198
5-(1,2-diamino-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 116932622

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one (CID 61096337) is 5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(Br)c3cccc(I)c3)ccc21.
What is the InChIKey of 5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is FWGBTZRTNADVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrINO/c1-19-14-6-5-11(7-12(14)9-15(19)20)16(17)10-3-2-4-13(18)8-10/h2-8,16H,9H2,1H3.
What are the key properties of 5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one?
5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 442.09 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 61096337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).