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

C16H20ClNO2 — CID 80500975

IUPAC5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Cl)C3(C)CCCO3)cc21
InChIInChI=1S/C16H20ClNO2/c1-15(2)11-9-10(5-6-12(11)18-14(15)19)13(17)16(3)7-4-8-20-16/h5-6,9,13H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyDCWPDUHASKIJIM-UHFFFAOYSA-N
MW293.79 g/mol
LogP3.77
Rot. Bonds2

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

5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 80500975) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID80500975
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Cl)C3(C)CCCO3)cc21
InChIInChI=1S/C16H20ClNO2/c1-15(2)11-9-10(5-6-12(11)18-14(15)19)13(17)16(3)7-4-8-20-16/h5-6,9,13H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyDCWPDUHASKIJIM-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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-[(1R)-1-aminoethyl]-3,3-dimethyl-1H-indol-2-one
CID 82758114
5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 80501056
5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500324
5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500878
5-[cyclobutyl(hydroxy)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500340
5-[chloro-(3-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501256
5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501162
5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500189
5-(2-amino-1-hydroxypropyl)-3,3-dimethyl-1H-indol-2-one
CID 82496319
5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500038
5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 106689183
5-(1-hydroxy-3-methylbutyl)-3,3-dimethyl-1H-indol-2-one
CID 79015226

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (CID 80500975) is 5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(C(Cl)C3(C)CCCO3)cc21.
What is the InChIKey of 5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is DCWPDUHASKIJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-15(2)11-9-10(5-6-12(11)18-14(15)19)13(17)16(3)7-4-8-20-16/h5-6,9,13H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of 5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 293.79 g/mol, XLogP of 3.77, 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-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80500975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).