1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H18N4OS — CID 42493339

IUPAC1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C19H18N4OS/c1-14-11-15-7-5-6-10-17(15)23(14)18(24)12-25-19-20-13-22(21-19)16-8-3-2-4-9-16/h2-10,13-14H,11-12H2,1H3/t14-/m0/s1
InChIKeyQWJKGUDZZNTRTI-AWEZNQCLSA-N
MW350.45 g/mol
LogP3.34
Rot. Bonds4

About 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 42493339) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID42493339
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C19H18N4OS/c1-14-11-15-7-5-6-10-17(15)23(14)18(24)12-25-19-20-13-22(21-19)16-8-3-2-4-9-16/h2-10,13-14H,11-12H2,1H3/t14-/m0/s1
InChIKeyQWJKGUDZZNTRTI-AWEZNQCLSA-N
XLogP3.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42493337
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8010779
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 42890172
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 112759379
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2952889
2-(benzimidazol-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3408153
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 43249830
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2370472
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 78539339
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3463982
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42123563

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 42493339) is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C[C@H]1Cc2ccccc2N1C(=O)CSc1ncn(-c2ccccc2)n1.
What is the InChIKey of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QWJKGUDZZNTRTI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-14-11-15-7-5-6-10-17(15)23(14)18(24)12-25-19-20-13-22(21-19)16-8-3-2-4-9-16/h2-10,13-14H,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 350.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 42493339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).