3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one

C16H13BrClNO — CID 59703601

IUPAC3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)NC(=O)C2(Br)Cc1cccc(Cl)c1
InChIInChI=1S/C16H13BrClNO/c1-10-5-6-13-14(7-10)19-15(20)16(13,17)9-11-3-2-4-12(18)8-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKJEWJQWKTIXJLU-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.43
Rot. Bonds2

About 3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one

3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one (PubChem CID 59703601) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one
PubChem CID59703601
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)NC(=O)C2(Br)Cc1cccc(Cl)c1
InChIInChI=1S/C16H13BrClNO/c1-10-5-6-13-14(7-10)19-15(20)16(13,17)9-11-3-2-4-12(18)8-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKJEWJQWKTIXJLU-UHFFFAOYSA-N
XLogP4.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one?
The IUPAC name of 3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one (CID 59703601) is 3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one.
What is the SMILES notation for 3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one?
The canonical SMILES for 3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one is Cc1ccc2c(c1)NC(=O)C2(Br)Cc1cccc(Cl)c1.
What is the InChIKey of 3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one?
The InChIKey is KJEWJQWKTIXJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-10-5-6-13-14(7-10)19-15(20)16(13,17)9-11-3-2-4-12(18)8-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one?
3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one has a molecular weight of 350.64 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-[(3-chlorophenyl)methyl]-6-methyl-1H-indol-2-one is sourced from PubChem (CID 59703601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).