(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one

C17H18N2OS — CID 97024890

IUPAC(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one
SMILESC[C@H](Sc1ccncc1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C17H18N2OS/c1-12-11-14-5-3-4-6-16(14)19(12)17(20)13(2)21-15-7-9-18-10-8-15/h3-10,12-13H,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyGPSJSEBELIHNBL-STQMWFEESA-N
MW298.41 g/mol
LogP3.54
Rot. Bonds3

About (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one

(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one (PubChem CID 97024890) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one
PubChem CID97024890
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one
SMILESC[C@H](Sc1ccncc1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C17H18N2OS/c1-12-11-14-5-3-4-6-16(14)19(12)17(20)13(2)21-15-7-9-18-10-8-15/h3-10,12-13H,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyGPSJSEBELIHNBL-STQMWFEESA-N
XLogP3.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-2-ylsulfanylpropan-1-one
CID 41299266
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 42972217
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
CID 7365402
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-quinolin-2-ylsulfanylpropan-1-one
CID 7754971
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 2097604
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 2097603
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 41208058
(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7262996
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324206
(2S)-2-chloro-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 2432568
(2S)-2-(1-ethyltetrazol-5-yl)sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 40927689

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one (CID 97024890) is (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one is C[C@H](Sc1ccncc1)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one?
The InChIKey is GPSJSEBELIHNBL-STQMWFEESA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-11-14-5-3-4-6-16(14)19(12)17(20)13(2)21-15-7-9-18-10-8-15/h3-10,12-13H,11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one?
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one has a molecular weight of 298.41 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one is sourced from PubChem (CID 97024890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).