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

C16H20BrNO2 — CID 80501162

IUPAC5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Br)C3CCCOC3)cc21
InChIInChI=1S/C16H20BrNO2/c1-16(2)12-8-10(5-6-13(12)18-15(16)19)14(17)11-4-3-7-20-9-11/h5-6,8,11,14H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyOYPHVAOUSULNIE-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.78
Rot. Bonds2

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

5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 80501162) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID80501162
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Br)C3CCCOC3)cc21
InChIInChI=1S/C16H20BrNO2/c1-16(2)12-8-10(5-6-13(12)18-15(16)19)14(17)11-4-3-7-20-9-11/h5-6,8,11,14H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyOYPHVAOUSULNIE-UHFFFAOYSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.78
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-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500093
5-[cyclobutyl(hydroxy)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500340
5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 83148974
5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500189
5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran
CID 55144249
6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82009396
5-(1-amino-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 83154697
5-[cyclobutyl(propylamino)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500002
5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one
CID 80501207
5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500975
2-(cyclopropylamino)-2-(3,3-dimethyl-2-oxo-1H-indol-5-yl)acetic acid
CID 82489087
5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500878

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one (CID 80501162) is 5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(C(Br)C3CCCOC3)cc21.
What is the InChIKey of 5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is OYPHVAOUSULNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-16(2)12-8-10(5-6-13(12)18-15(16)19)14(17)11-4-3-7-20-9-11/h5-6,8,11,14H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 338.25 g/mol, XLogP of 3.78, 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]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80501162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).