4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one

C20H21NOS — CID 19887645

IUPAC4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one
SMILESCC(C)CC(=O)Cn1cc(Sc2ccccc2)c2ccccc21
InChIInChI=1S/C20H21NOS/c1-15(2)12-16(22)13-21-14-20(18-10-6-7-11-19(18)21)23-17-8-4-3-5-9-17/h3-11,14-15H,12-13H2,1-2H3
InChIKeyQQDIELDXRGDRSU-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.41
Rot. Bonds6

About 4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one

4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one (PubChem CID 19887645) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one
PubChem CID19887645
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one
SMILESCC(C)CC(=O)Cn1cc(Sc2ccccc2)c2ccccc21
InChIInChI=1S/C20H21NOS/c1-15(2)12-16(22)13-21-14-20(18-10-6-7-11-19(18)21)23-17-8-4-3-5-9-17/h3-11,14-15H,12-13H2,1-2H3
InChIKeyQQDIELDXRGDRSU-UHFFFAOYSA-N
XLogP5.41
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(Phenylmethyl)-1H-indol-3-yl]thio]acetic acid
CID 563550
2-(3-(phenylsulfonyl)-1H-indol-1-yl)ethanamine
CID 10017687
Flipped tryptamine derivative, 10
CID 24768515
3-((4-Fluorobenzyl)sulfonyl)-1-methyl-1H-indole
CID 2157568
2-((1-(4-fluorobenzyl)-1H-indol-3-yl)thio)acetamide
CID 5112696
3-(Benzenesulfonyl)-1-(1-ethylpiperidin-3-yl)indole
CID 9999118
[2-(3-Benzenesulfonyl-4-fluoro-indol-1-yl)-ethyl]-dimethyl-amine
CID 10315621
[2-(3-Benzenesulfonyl-indol-1-yl)-ethyl]-dimethyl-amine
CID 12147013
3-(benzylsulfonyl)-N-benzyl-N-methyl-indole-1-acetamide
CID 20911062
N-[(4-fluorophenyl)methyl]-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
CID 70169296
[(1-methyl-1H-indol-3-yl)thio]acetic acid
CID 595780
N-Methyl-3-thiocyanatoindole
CID 10921283

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one?
The IUPAC name of 4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one (CID 19887645) is 4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one.
What is the SMILES notation for 4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one?
The canonical SMILES for 4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one is CC(C)CC(=O)Cn1cc(Sc2ccccc2)c2ccccc21.
What is the InChIKey of 4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one?
The InChIKey is QQDIELDXRGDRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-15(2)12-16(22)13-21-14-20(18-10-6-7-11-19(18)21)23-17-8-4-3-5-9-17/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one?
4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one has a molecular weight of 323.46 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-phenylsulfanylindol-1-yl)pentan-2-one is sourced from PubChem (CID 19887645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).