5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one

C17H16BrNO — CID 61097737

IUPAC5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one
SMILESCc1ccc(CC(Br)c2ccc3c(c2)CC(=O)N3)cc1
InChIInChI=1S/C17H16BrNO/c1-11-2-4-12(5-3-11)8-15(18)13-6-7-16-14(9-13)10-17(20)19-16/h2-7,9,15H,8,10H2,1H3,(H,19,20)
InChIKeyDRKCJJKHJCYGFI-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.17
Rot. Bonds3

About 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one

5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one (PubChem CID 61097737) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one
PubChem CID61097737
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one
SMILESCc1ccc(CC(Br)c2ccc3c(c2)CC(=O)N3)cc1
InChIInChI=1S/C17H16BrNO/c1-11-2-4-12(5-3-11)8-15(18)13-6-7-16-14(9-13)10-17(20)19-16/h2-7,9,15H,8,10H2,1H3,(H,19,20)
InChIKeyDRKCJJKHJCYGFI-UHFFFAOYSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[1-bromo-2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098523
5-[1-amino-2-(3,4-dimethylphenyl)ethyl]-1,3-dihydroindol-2-one
CID 62553297
5-(1-bromodecyl)-1,3-dihydroindol-2-one
CID 65428909
6-[1-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61083968
5-[amino(bromo)methyl]-1,3-dihydroindol-2-one
CID 116947599
5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one
CID 81111417
5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydroindol-2-one
CID 61096734
ethane;5-methyl-1,3-dihydroindol-2-one
CID 91234498
5-(1-chloro-2-phenylethyl)-1,3-dihydroindol-2-one
CID 61083581
5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran
CID 55143866
methane;5-propan-2-yl-1,3-dihydroindol-2-one
CID 160830162
5-[(2-bromo-5-methylphenyl)-hydroxymethyl]-1,3-dihydroindol-2-one
CID 81112630

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one (CID 61097737) is 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one is Cc1ccc(CC(Br)c2ccc3c(c2)CC(=O)N3)cc1.
What is the InChIKey of 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one?
The InChIKey is DRKCJJKHJCYGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-11-2-4-12(5-3-11)8-15(18)13-6-7-16-14(9-13)10-17(20)19-16/h2-7,9,15H,8,10H2,1H3,(H,19,20).
What are the key properties of 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one?
5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one has a molecular weight of 330.23 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 61097737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).