(2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one

C18H18FNO2S — CID 95599642

IUPAC(2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc21)[S@@](=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H18FNO2S/c1-13(23(22)12-14-6-8-16(19)9-7-14)18(21)20-11-10-15-4-2-3-5-17(15)20/h2-9,13H,10-12H2,1H3/t13-,23+/m1/s1
InChIKeyWOCHDNZBBXPKKS-ZLOXQWCVSA-N
MW331.41 g/mol
LogP3.05
Rot. Bonds4

About (2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one

(2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one (PubChem CID 95599642) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one
PubChem CID95599642
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc21)[S@@](=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H18FNO2S/c1-13(23(22)12-14-6-8-16(19)9-7-14)18(21)20-11-10-15-4-2-3-5-17(15)20/h2-9,13H,10-12H2,1H3/t13-,23+/m1/s1
InChIKeyWOCHDNZBBXPKKS-ZLOXQWCVSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one with MolForge

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Related Compounds

(2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one
CID 95599288
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one
CID 95599290
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524104
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 46383464
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
(2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 95599603
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
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348089
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 4876669
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
(2R)-1-(2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 134943813

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one?
The IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one (CID 95599642) is (2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one is C[C@H](C(=O)N1CCc2ccccc21)[S@@](=O)Cc1ccc(F)cc1.
What is the InChIKey of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one?
The InChIKey is WOCHDNZBBXPKKS-ZLOXQWCVSA-N. The full InChI is InChI=1S/C18H18FNO2S/c1-13(23(22)12-14-6-8-16(19)9-7-14)18(21)20-11-10-15-4-2-3-5-17(15)20/h2-9,13H,10-12H2,1H3/t13-,23+/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one?
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one has a molecular weight of 331.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one is sourced from PubChem (CID 95599642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).