[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate

C19H16N2O3 — CID 2626241

IUPAC[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H16N2O3/c1-13-9-15-6-2-3-8-17(15)21(13)18(22)12-24-19(23)16-7-4-5-14(10-16)11-20/h2-8,10,13H,9,12H2,1H3/t13-/m0/s1
InChIKeyRMYDUUJJPPWYJO-ZDUSSCGKSA-N
MW320.35 g/mol
LogP2.69
Rot. Bonds3

About [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate (PubChem CID 2626241) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate
PubChem CID2626241
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H16N2O3/c1-13-9-15-6-2-3-8-17(15)21(13)18(22)12-24-19(23)16-7-4-5-14(10-16)11-20/h2-8,10,13H,9,12H2,1H3/t13-/m0/s1
InChIKeyRMYDUUJJPPWYJO-ZDUSSCGKSA-N
XLogP2.69
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 2444567
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 2444569
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 7925849
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7889736
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 42962850
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4533666
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7381920
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9413327
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9413325
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2426459
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-fluorobenzoate
CID 18776805

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate (CID 2626241) is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate is C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cccc(C#N)c1.
What is the InChIKey of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is RMYDUUJJPPWYJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-13-9-15-6-2-3-8-17(15)21(13)18(22)12-24-19(23)16-7-4-5-14(10-16)11-20/h2-8,10,13H,9,12H2,1H3/t13-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate?
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 320.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 2626241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).