1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one

C17H21NO — CID 11832012

IUPAC1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccccc2)C2=CCCCC21
InChIInChI=1S/C17H21NO/c1-17(2)14-10-6-7-11-15(14)18(16(17)19)12-13-8-4-3-5-9-13/h3-5,8-9,11,14H,6-7,10,12H2,1-2H3
InChIKeyVTZRSCWFPHQHMD-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.74
Rot. Bonds2

About 1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one

1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one (PubChem CID 11832012) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one.

Molecular Properties

Compound Name1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one
PubChem CID11832012
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccccc2)C2=CCCCC21
InChIInChI=1S/C17H21NO/c1-17(2)14-10-6-7-11-15(14)18(16(17)19)12-13-8-4-3-5-9-13/h3-5,8-9,11,14H,6-7,10,12H2,1-2H3
InChIKeyVTZRSCWFPHQHMD-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,5-Dimethyl-3,3-diphenylpyrrolidin-2-one
CID 207584
2-Cyclobutyl-1-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]ethanone
CID 118662460
Spiro-carboxamide scaffold, 12
CID 44143298
8-Dimethylamino-8-phenyl-2-azaspiro[4.5]decan-3-one
CID 118662014
1-[8-(Dimethylamino)-8-phenyl-3-azaspiro[4.5]decan-3-yl]-butan-1-one
CID 118662309
1-Benzyl-4-phenylpyrrolidin-2-one
CID 2843346
1-Methyl-4-phenylpyrrolidin-2-one
CID 12448963
(4R)-1-methyl-4-phenylpyrrolidin-2-one
CID 89763096
5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2971730
(3R,3aR,7aS)-2-benzyl-3-(3-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060139
(3R,3aR,7aS)-3-(3-methylphenyl)-2-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060140
(3R,3aR,7aR)-2-benzyl-3-[2-fluoro-4-[(E)-2-phenylethenyl]phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060481

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one?
The IUPAC name of 1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one (CID 11832012) is 1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one.
What is the SMILES notation for 1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one?
The canonical SMILES for 1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one is CC1(C)C(=O)N(Cc2ccccc2)C2=CCCCC21.
What is the InChIKey of 1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one?
The InChIKey is VTZRSCWFPHQHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-17(2)14-10-6-7-11-15(14)18(16(17)19)12-13-8-4-3-5-9-13/h3-5,8-9,11,14H,6-7,10,12H2,1-2H3.
What are the key properties of 1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one?
1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one has a molecular weight of 255.36 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one is sourced from PubChem (CID 11832012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).