5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one

C15H20ClNO — CID 80501056

IUPAC5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Cl)C(C)(C)C)cc21
InChIInChI=1S/C15H20ClNO/c1-14(2,3)12(16)9-6-7-11-10(8-9)15(4,5)13(18)17-11/h6-8,12H,1-5H3,(H,17,18)
InChIKeyWPWOUAYTJDVFGQ-UHFFFAOYSA-N
MW265.78 g/mol
LogP4.24
Rot. Bonds1

About 5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one

5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one (PubChem CID 80501056) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one
PubChem CID80501056
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Cl)C(C)(C)C)cc21
InChIInChI=1S/C15H20ClNO/c1-14(2,3)12(16)9-6-7-11-10(8-9)15(4,5)13(18)17-11/h6-8,12H,1-5H3,(H,17,18)
InChIKeyWPWOUAYTJDVFGQ-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(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-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500324
5-(1-chloro-2,2-dimethylpropyl)-1,3-dihydroindol-2-one
CID 61084779
5-[1-(ethylamino)propyl]-3,3-dimethyl-1H-indol-2-one
CID 80500330
5-(1-hydroxy-3-methylbutyl)-3,3-dimethyl-1H-indol-2-one
CID 79015226
5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500975
5-[chloro-(3-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501256
5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one
CID 80500129
5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 103404852
5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 106689183

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one (CID 80501056) is 5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(C(Cl)C(C)(C)C)cc21.
What is the InChIKey of 5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one?
The InChIKey is WPWOUAYTJDVFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-14(2,3)12(16)9-6-7-11-10(8-9)15(4,5)13(18)17-11/h6-8,12H,1-5H3,(H,17,18).
What are the key properties of 5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one?
5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one has a molecular weight of 265.78 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80501056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).