2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C22H22N2O2S — CID 57320278

IUPAC2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CSCc1c[nH]c2ccc(O)cc12)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H22N2O2S/c25-19-6-7-21-20(12-19)18(13-23-21)14-27-15-22(26)24-10-8-17(9-11-24)16-4-2-1-3-5-16/h1-8,12-13,23,25H,9-11,14-15H2
InChIKeyLRFNVGZGFVCYIT-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.42
Rot. Bonds5

About 2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 57320278) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID57320278
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CSCc1c[nH]c2ccc(O)cc12)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H22N2O2S/c25-19-6-7-21-20(12-19)18(13-23-21)14-27-15-22(26)24-10-8-17(9-11-24)16-4-2-1-3-5-16/h1-8,12-13,23,25H,9-11,14-15H2
InChIKeyLRFNVGZGFVCYIT-UHFFFAOYSA-N
XLogP4.42
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone with MolForge

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Related Compounds

3-(1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 2524334
4-(5-methoxy-1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 10384807
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-(1H-indol-3-yl)acetate
CID 9017616
3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide
CID 57168776
4-[3-(2-methylpropyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175223721
5-fluoro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole;hydrochloride
CID 10475148
1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559821
2-[5-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 131953217
2-(1H-indol-3-yl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114390129
1-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086905
[5-hydroxy-2-(trifluoromethyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 99792639
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559832

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 57320278) is 2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is O=C(CSCc1c[nH]c2ccc(O)cc12)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is LRFNVGZGFVCYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c25-19-6-7-21-20(12-19)18(13-23-21)14-27-15-22(26)24-10-8-17(9-11-24)16-4-2-1-3-5-16/h1-8,12-13,23,25H,9-11,14-15H2.
What are the key properties of 2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 378.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 57320278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).