5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one

C14H15BrClNO2 — CID 63015097

IUPAC5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Br)C3CCCOC3)c(Cl)cc2N1
InChIInChI=1S/C14H15BrClNO2/c15-14(8-2-1-3-19-7-8)10-4-9-5-13(18)17-12(9)6-11(10)16/h4,6,8,14H,1-3,5,7H2,(H,17,18)
InChIKeyZODBMASMOWHMFI-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.70
Rot. Bonds2

About 5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one

5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 63015097) has the molecular formula C14H15BrClNO2 and a molecular weight of 344.64 g/mol. Its IUPAC name is 5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
PubChem CID63015097
Molecular FormulaC14H15BrClNO2
Molecular Weight344.64 g/mol
Exact Mass343.00
IUPAC Name5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Br)C3CCCOC3)c(Cl)cc2N1
InChIInChI=1S/C14H15BrClNO2/c15-14(8-2-1-3-19-7-8)10-4-9-5-13(18)17-12(9)6-11(10)16/h4,6,8,14H,1-3,5,7H2,(H,17,18)
InChIKeyZODBMASMOWHMFI-UHFFFAOYSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.70
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-(2-Chloroethyl)-6-chlorooxindole
CID 10609474
6-Chloro-5-ethylindolin-2-one
CID 132263367
5-(1-Bromo-2,2,2-trifluoroethyl)-6-chloro-1,3-dihydroindol-2-one
CID 61095989
5-[1-Bromo-2-(2-fluorophenyl)ethyl]-6-chloro-1,3-dihydroindol-2-one
CID 61096184
5-[Bromo-(4-fluorophenyl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 61096389
5-(1-Bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one
CID 61096392
5-[Bromo-(3-fluorophenyl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 61096791
5-[1-Bromo-2-(4-fluorophenyl)ethyl]-6-chloro-1,3-dihydroindol-2-one
CID 61096990
5-[Bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 61096991
5-[Bromo-(2-chloro-4-fluorophenyl)methyl]-1,3-dihydroindol-2-one
CID 61097133
5-[Bromo-(2-fluorophenyl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 61097194
5-[1-Bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1,3-dihydroindol-2-one
CID 61097336

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The IUPAC name of 5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one (CID 63015097) is 5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one is O=C1Cc2cc(C(Br)C3CCCOC3)c(Cl)cc2N1.
What is the InChIKey of 5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The InChIKey is ZODBMASMOWHMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO2/c15-14(8-2-1-3-19-7-8)10-4-9-5-13(18)17-12(9)6-11(10)16/h4,6,8,14H,1-3,5,7H2,(H,17,18).
What are the key properties of 5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 344.64 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 63015097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).