2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone

C25H28N2O2S — CID 11732561

IUPAC2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
SMILESCC(=O)c1[nH]c2ccccc2c1CC(=O)N1CCC[C@@H](CCSc2ccccc2)C1
InChIInChI=1S/C25H28N2O2S/c1-18(28)25-22(21-11-5-6-12-23(21)26-25)16-24(29)27-14-7-8-19(17-27)13-15-30-20-9-3-2-4-10-20/h2-6,9-12,19,26H,7-8,13-17H2,1H3/t19-/m0/s1
InChIKeyCQAIONOFLACBCE-IBGZPJMESA-N
MW420.58 g/mol
LogP5.33
Rot. Bonds7

About 2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone

2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone (PubChem CID 11732561) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
PubChem CID11732561
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
SMILESCC(=O)c1[nH]c2ccccc2c1CC(=O)N1CCC[C@@H](CCSc2ccccc2)C1
InChIInChI=1S/C25H28N2O2S/c1-18(28)25-22(21-11-5-6-12-23(21)26-25)16-24(29)27-14-7-8-19(17-27)13-15-30-20-9-3-2-4-10-20/h2-6,9-12,19,26H,7-8,13-17H2,1H3/t19-/m0/s1
InChIKeyCQAIONOFLACBCE-IBGZPJMESA-N
XLogP5.33
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 62357288
1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
CID 110672438
2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone
CID 46379071
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 4648254
3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 102559572
cyclopropyl-[3-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672442
(3S)-3-(hydroxymethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide
CID 95604431
2-(2-acetyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 14447109
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
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone
CID 95463526

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone (CID 11732561) is 2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone is CC(=O)c1[nH]c2ccccc2c1CC(=O)N1CCC[C@@H](CCSc2ccccc2)C1.
What is the InChIKey of 2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone?
The InChIKey is CQAIONOFLACBCE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-18(28)25-22(21-11-5-6-12-23(21)26-25)16-24(29)27-14-7-8-19(17-27)13-15-30-20-9-3-2-4-10-20/h2-6,9-12,19,26H,7-8,13-17H2,1H3/t19-/m0/s1.
What are the key properties of 2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone?
2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone has a molecular weight of 420.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 11732561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).