(3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one

C17H17NOSe — CID 164682274

IUPAC(3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one
SMILESCN1C(=O)[C@@](C)(C[Se]c2ccccc2)c2ccccc21
InChIInChI=1S/C17H17NOSe/c1-17(12-20-13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(2)16(17)19/h3-11H,12H2,1-2H3/t17-/m0/s1
InChIKeyOHHNSRLUIFYEDA-KRWDZBQOSA-N
MW330.29 g/mol
LogP2.37
Rot. Bonds3

About (3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one

(3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one (PubChem CID 164682274) has the molecular formula C17H17NOSe and a molecular weight of 330.29 g/mol. Its IUPAC name is (3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one
PubChem CID164682274
Molecular FormulaC17H17NOSe
Molecular Weight330.29 g/mol
Exact Mass331.05
IUPAC Name(3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one
SMILESCN1C(=O)[C@@](C)(C[Se]c2ccccc2)c2ccccc21
InChIInChI=1S/C17H17NOSe/c1-17(12-20-13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(2)16(17)19/h3-11H,12H2,1-2H3/t17-/m0/s1
InChIKeyOHHNSRLUIFYEDA-KRWDZBQOSA-N
XLogP2.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1,3-dimethylindol-2-one
CID 14449303
2-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]acetic acid
CID 167685372
2-(1,3-dimethyl-2-oxoindol-3-yl)acetaldehyde
CID 11183300
(3S)-1,3-dimethyl-3-(methylsulfonylmethyl)indol-2-one
CID 125478862
(3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one
CID 102335587
(3R)-3-[2-(dimethylamino)ethyl]-1,3-dimethylindol-2-one
CID 97356041
3-(2-hydroxybutyl)-1,3-dimethylindol-2-one
CID 102528889
3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile
CID 162413977
3-(cyclohexylmethyl)-1,3-dimethylindol-2-one
CID 102226125
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
5-(1,3-dimethyl-2-oxoindol-3-yl)pentanenitrile
CID 154710024
(3R)-1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-one
CID 146162623

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one?
The IUPAC name of (3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one (CID 164682274) is (3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one.
What is the SMILES notation for (3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one?
The canonical SMILES for (3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one is CN1C(=O)[C@@](C)(C[Se]c2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one?
The InChIKey is OHHNSRLUIFYEDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17NOSe/c1-17(12-20-13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(2)16(17)19/h3-11H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one?
(3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one has a molecular weight of 330.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one is sourced from PubChem (CID 164682274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).