2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone

C21H22N2OS — CID 46379071

IUPAC2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cc1c(Sc2ccccc2)[nH]c2ccccc12)N1CCCCC1
InChIInChI=1S/C21H22N2OS/c24-20(23-13-7-2-8-14-23)15-18-17-11-5-6-12-19(17)22-21(18)25-16-9-3-1-4-10-16/h1,3-6,9-12,22H,2,7-8,13-15H2
InChIKeySLAQWFWSWXMOMQ-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.87
Rot. Bonds4

About 2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone

2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone (PubChem CID 46379071) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone
PubChem CID46379071
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cc1c(Sc2ccccc2)[nH]c2ccccc12)N1CCCCC1
InChIInChI=1S/C21H22N2OS/c24-20(23-13-7-2-8-14-23)15-18-17-11-5-6-12-19(17)22-21(18)25-16-9-3-1-4-10-16/h1,3-6,9-12,22H,2,7-8,13-15H2
InChIKeySLAQWFWSWXMOMQ-UHFFFAOYSA-N
XLogP4.87
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 46379032
ethyl (3R)-1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate
CID 92880499
ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate
CID 46379091
N-benzyl-2-(2-phenylsulfanyl-1H-indol-3-yl)acetamide
CID 46328992
2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 50822721
1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone
CID 46379048
2-phenylsulfanyl-3-(phenylsulfanylmethyl)-1H-indole
CID 102323349
1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile
CID 177414346
2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
CID 11732561

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone (CID 46379071) is 2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone is O=C(Cc1c(Sc2ccccc2)[nH]c2ccccc12)N1CCCCC1.
What is the InChIKey of 2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone?
The InChIKey is SLAQWFWSWXMOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c24-20(23-13-7-2-8-14-23)15-18-17-11-5-6-12-19(17)22-21(18)25-16-9-3-1-4-10-16/h1,3-6,9-12,22H,2,7-8,13-15H2.
What are the key properties of 2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone?
2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone has a molecular weight of 350.49 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 46379071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).