(2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one

C19H21NO2S — CID 95599288

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one
SMILESCc1ccccc1C[S@](=O)[C@@H](C)C(=O)N1CCc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-14-7-3-4-9-17(14)13-23(22)15(2)19(21)20-12-11-16-8-5-6-10-18(16)20/h3-10,15H,11-13H2,1-2H3/t15-,23-/m0/s1
InChIKeyHGKXKJMBVIXDJO-WNSKOXEYSA-N
MW327.45 g/mol
LogP3.22
Rot. Bonds4

About (2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one

(2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one (PubChem CID 95599288) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one
PubChem CID95599288
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one
SMILESCc1ccccc1C[S@](=O)[C@@H](C)C(=O)N1CCc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-14-7-3-4-9-17(14)13-23(22)15(2)19(21)20-12-11-16-8-5-6-10-18(16)20/h3-10,15H,11-13H2,1-2H3/t15-,23-/m0/s1
InChIKeyHGKXKJMBVIXDJO-WNSKOXEYSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one
CID 95599290
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one
CID 95599642
(2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 95599603
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348089
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 8725314
1-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2-methylphenyl)urea
CID 92881468
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2,3-dimethylphenyl)urea
CID 46383423
ethyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348137
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 110348935

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one (CID 95599288) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one is Cc1ccccc1C[S@](=O)[C@@H](C)C(=O)N1CCc2ccccc21.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one?
The InChIKey is HGKXKJMBVIXDJO-WNSKOXEYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-14-7-3-4-9-17(14)13-23(22)15(2)19(21)20-12-11-16-8-5-6-10-18(16)20/h3-10,15H,11-13H2,1-2H3/t15-,23-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one has a molecular weight of 327.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one is sourced from PubChem (CID 95599288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).