[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C16H18N2OS2 — CID 7605811

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@H](SC(=S)N1CCCC1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H18N2OS2/c1-11(21-16(20)18-8-4-5-9-18)15(19)13-10-17-14-7-3-2-6-12(13)14/h2-3,6-7,10-11,17H,4-5,8-9H2,1H3/t11-/m0/s1
InChIKeyNAKHMNSHTUBPND-NSHDSACASA-N
MW318.47 g/mol
LogP3.85
Rot. Bonds3

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 7605811) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID7605811
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@H](SC(=S)N1CCCC1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H18N2OS2/c1-11(21-16(20)18-8-4-5-9-18)15(19)13-10-17-14-7-3-2-6-12(13)14/h2-3,6-7,10-11,17H,4-5,8-9H2,1H3/t11-/m0/s1
InChIKeyNAKHMNSHTUBPND-NSHDSACASA-N
XLogP3.85
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1H-indol-3-yl(pyrrolidin-1-yl)methanethione
CID 750123
(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 41045642
1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56792883
(2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40798431
(2S)-2-(2-fluorophenyl)sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 7964667
1-(azetidin-1-yl)-2-(1H-indol-3-yl)propan-1-one
CID 67186064
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
(4,4-dimethylazepan-1-yl)-(1H-indol-3-yl)methanone
CID 65281682
(2R)-2-(4-benzoylpiperazin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 8597001
1-(1H-indol-3-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 46662835
(2R)-1-(1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 99978373
2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile
CID 102009944

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 7605811) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is C[C@H](SC(=S)N1CCCC1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is NAKHMNSHTUBPND-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-11(21-16(20)18-8-4-5-9-18)15(19)13-10-17-14-7-3-2-6-12(13)14/h2-3,6-7,10-11,17H,4-5,8-9H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 318.47 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7605811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).