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

C19H17FN4OS — CID 40585953

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nncn1-c1ccccc1F)C(=O)N1CCc2ccccc21
InChIInChI=1S/C19H17FN4OS/c1-13(18(25)23-11-10-14-6-2-4-8-16(14)23)26-19-22-21-12-24(19)17-9-5-3-7-15(17)20/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1
InChIKeyBEVHKJHSSHGKQW-ZDUSSCGKSA-N
MW368.44 g/mol
LogP3.48
Rot. Bonds4

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

(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 40585953) has the molecular formula C19H17FN4OS and a molecular weight of 368.44 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID40585953
Molecular FormulaC19H17FN4OS
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nncn1-c1ccccc1F)C(=O)N1CCc2ccccc21
InChIInChI=1S/C19H17FN4OS/c1-13(18(25)23-11-10-14-6-2-4-8-16(14)23)26-19-22-21-12-24(19)17-9-5-3-7-15(17)20/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1
InChIKeyBEVHKJHSSHGKQW-ZDUSSCGKSA-N
XLogP3.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40791305
(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7284149
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7556506
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7816610
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]oxy]propan-1-one
CID 41132042
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7299131
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42902744
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 17403540
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40677942
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 42896557
(2S)-1-(2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 2661767
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7300208

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 40585953) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is C[C@H](Sc1nncn1-c1ccccc1F)C(=O)N1CCc2ccccc21.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is BEVHKJHSSHGKQW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17FN4OS/c1-13(18(25)23-11-10-14-6-2-4-8-16(14)23)26-19-22-21-12-24(19)17-9-5-3-7-15(17)20/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 368.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 40585953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).