2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one

C18H19ClN2OS — CID 112815818

IUPAC2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Sc1ccc(Cl)cn1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H19ClN2OS/c1-12(2)17(23-16-8-7-14(19)11-20-16)18(22)21-10-9-13-5-3-4-6-15(13)21/h3-8,11-12,17H,9-10H2,1-2H3
InChIKeyLVWJOAILLZNEQD-UHFFFAOYSA-N
MW346.88 g/mol
LogP4.44
Rot. Bonds4

About 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one

2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one (PubChem CID 112815818) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
PubChem CID112815818
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC Name2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Sc1ccc(Cl)cn1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H19ClN2OS/c1-12(2)17(23-16-8-7-14(19)11-20-16)18(22)21-10-9-13-5-3-4-6-15(13)21/h3-8,11-12,17H,9-10H2,1-2H3
InChIKeyLVWJOAILLZNEQD-UHFFFAOYSA-N
XLogP4.44
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one with MolForge

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Related Compounds

(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one
CID 99775491
(2S)-1-(2,3-dihydroindol-1-yl)-2-quinolin-2-ylsulfanylpropan-1-one
CID 7755063
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7415781
(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)-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
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 110348935
(2R)-1-(2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 134943813
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
1-(4-chlorophenyl)-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 75357606
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-methylurea
CID 46383472
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 2661506

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one (CID 112815818) is 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one is CC(C)C(Sc1ccc(Cl)cn1)C(=O)N1CCc2ccccc21.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
The InChIKey is LVWJOAILLZNEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c1-12(2)17(23-16-8-7-14(19)11-20-16)18(22)21-10-9-13-5-3-4-6-15(13)21/h3-8,11-12,17H,9-10H2,1-2H3.
What are the key properties of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one has a molecular weight of 346.88 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 112815818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).