(2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C21H22N4OS — CID 7556506

IUPAC(2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1-c1nnc(S[C@H](C)C(=O)N2CCc3ccccc32)n1C
InChIInChI=1S/C21H22N4OS/c1-14-8-4-6-10-17(14)19-22-23-21(24(19)3)27-15(2)20(26)25-13-12-16-9-5-7-11-18(16)25/h4-11,15H,12-13H2,1-3H3/t15-/m1/s1
InChIKeySTCCFXWUJNCJPC-OAHLLOKOSA-N
MW378.50 g/mol
LogP3.86
Rot. Bonds4

About (2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7556506) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7556506
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1-c1nnc(S[C@H](C)C(=O)N2CCc3ccccc32)n1C
InChIInChI=1S/C21H22N4OS/c1-14-8-4-6-10-17(14)19-22-23-21(24(19)3)27-15(2)20(26)25-13-12-16-9-5-7-11-18(16)25/h4-11,15H,12-13H2,1-3H3/t15-/m1/s1
InChIKeySTCCFXWUJNCJPC-OAHLLOKOSA-N
XLogP3.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
1-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091672
(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
(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
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40585953
1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16513628
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 8722679
1-(2,3-dihydroindol-1-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16514043
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674900
(2R)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7878498

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (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) is (2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccccc1-c1nnc(S[C@H](C)C(=O)N2CCc3ccccc32)n1C.
What is the InChIKey of (2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is STCCFXWUJNCJPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-8-4-6-10-17(14)19-22-23-21(24(19)3)27-15(2)20(26)25-13-12-16-9-5-7-11-18(16)25/h4-11,15H,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 378.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7556506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).