5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one

C15H14BrNOS — CID 65238601

IUPAC5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one
SMILESCc1cc(C(Br)c2ccc3c(c2)CC(=O)N3)sc1C
InChIInChI=1S/C15H14BrNOS/c1-8-5-13(19-9(8)2)15(16)10-3-4-12-11(6-10)7-14(18)17-12/h3-6,15H,7H2,1-2H3,(H,17,18)
InChIKeyVVGRZUJDWIAGIH-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.34
Rot. Bonds2

About 5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one

5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one (PubChem CID 65238601) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one
PubChem CID65238601
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one
SMILESCc1cc(C(Br)c2ccc3c(c2)CC(=O)N3)sc1C
InChIInChI=1S/C15H14BrNOS/c1-8-5-13(19-9(8)2)15(16)10-3-4-12-11(6-10)7-14(18)17-12/h3-6,15H,7H2,1-2H3,(H,17,18)
InChIKeyVVGRZUJDWIAGIH-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-1,3-dihydroindol-2-one
CID 65237224
6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 79996839
5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-1,3-dihydroindol-2-one
CID 61098131
6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096318
7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 65238894
5-[amino(bromo)methyl]-1,3-dihydroindol-2-one
CID 116947599
5-[bromo(1,3-dihydro-2-benzofuran-5-yl)methyl]-1,3-dihydroindol-2-one
CID 63744714
5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydroindol-2-one
CID 61096734
methane;5-propan-2-yl-1,3-dihydroindol-2-one
CID 160830162
5-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3-dihydroindol-2-one
CID 63210169
5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one
CID 61097737
7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61095893

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one (CID 65238601) is 5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one is Cc1cc(C(Br)c2ccc3c(c2)CC(=O)N3)sc1C.
What is the InChIKey of 5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one?
The InChIKey is VVGRZUJDWIAGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-8-5-13(19-9(8)2)15(16)10-3-4-12-11(6-10)7-14(18)17-12/h3-6,15H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one?
5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one has a molecular weight of 336.25 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 65238601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).