5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one

C15H13BrClNO2 — CID 106689183

IUPAC5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Br)c3ccc(Cl)o3)cc21
InChIInChI=1S/C15H13BrClNO2/c1-15(2)9-7-8(3-4-10(9)18-14(15)19)13(16)11-5-6-12(17)20-11/h3-7,13H,1-2H3,(H,18,19)
InChIKeyUPRPXTCFQDEDRG-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.65
Rot. Bonds2

About 5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one

5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 106689183) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID106689183
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Br)c3ccc(Cl)o3)cc21
InChIInChI=1S/C15H13BrClNO2/c1-15(2)9-7-8(3-4-10(9)18-14(15)19)13(16)11-5-6-12(17)20-11/h3-7,13H,1-2H3,(H,18,19)
InChIKeyUPRPXTCFQDEDRG-UHFFFAOYSA-N
XLogP4.65
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (CID 106689183) is 5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(C(Br)c3ccc(Cl)o3)cc21.
What is the InChIKey of 5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is UPRPXTCFQDEDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-15(2)9-7-8(3-4-10(9)18-14(15)19)13(16)11-5-6-12(17)20-11/h3-7,13H,1-2H3,(H,18,19).
What are the key properties of 5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 354.63 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 106689183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).