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

C16H20ClNO2 — CID 80500878

IUPAC5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1OCCC1C(Cl)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C16H20ClNO2/c1-9-11(6-7-20-9)14(17)10-4-5-13-12(8-10)16(2,3)15(19)18-13/h4-5,8-9,11,14H,6-7H2,1-3H3,(H,18,19)
InChIKeyKZFYGRQPCSSPLL-UHFFFAOYSA-N
MW293.79 g/mol
LogP3.62
Rot. Bonds2

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

5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 80500878) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID80500878
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1OCCC1C(Cl)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C16H20ClNO2/c1-9-11(6-7-20-9)14(17)10-4-5-13-12(8-10)16(2,3)15(19)18-13/h4-5,8-9,11,14H,6-7H2,1-3H3,(H,18,19)
InChIKeyKZFYGRQPCSSPLL-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.62
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-[chloro-(2-methyloxolan-3-yl)methyl]-1,3-dihydroindol-2-one
CID 79762985
5-[amino-(2-methylcyclopropyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500009
3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane
CID 79762893
5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500975
3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane
CID 79762541
5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 80501056
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-amino-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 83154697
5-[(1R)-1-aminoethyl]-3,3-dimethyl-1H-indol-2-one
CID 82758114
5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501162
3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane
CID 79763347

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one (CID 80500878) is 5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one is CC1OCCC1C(Cl)c1ccc2c(c1)C(C)(C)C(=O)N2.
What is the InChIKey of 5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is KZFYGRQPCSSPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-9-11(6-7-20-9)14(17)10-4-5-13-12(8-10)16(2,3)15(19)18-13/h4-5,8-9,11,14H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 293.79 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80500878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).