[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium

C16H22N2O3S+2 — CID 135009584

IUPAC[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium
SMILESCOC(=O)[C@H](CC1([S+](C)C)C=[NH+]c2ccccc21)NC(C)=O
InChIInChI=1S/C16H20N2O3S/c1-11(19)18-14(15(20)21-2)9-16(22(3)4)10-17-13-8-6-5-7-12(13)16/h5-8,10,14H,9H2,1-4H3/p+2/t14-,16?/m0/s1
InChIKeyQTEBGSMKBPGNDJ-LBAUFKAWSA-P
MW322.43 g/mol
LogP-0.38
Rot. Bonds5

About [3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium

[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium (PubChem CID 135009584) has the molecular formula C16H22N2O3S+2 and a molecular weight of 322.43 g/mol. Its IUPAC name is [3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium.

Molecular Properties

Compound Name[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium
PubChem CID135009584
Molecular FormulaC16H22N2O3S+2
Molecular Weight322.43 g/mol
Exact Mass322.13
IUPAC Name[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium
SMILESCOC(=O)[C@H](CC1([S+](C)C)C=[NH+]c2ccccc21)NC(C)=O
InChIInChI=1S/C16H20N2O3S/c1-11(19)18-14(15(20)21-2)9-16(22(3)4)10-17-13-8-6-5-7-12(13)16/h5-8,10,14H,9H2,1-4H3/p+2/t14-,16?/m0/s1
InChIKeyQTEBGSMKBPGNDJ-LBAUFKAWSA-P
XLogP-0.38
TPSA69.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium?
The IUPAC name of [3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium (CID 135009584) is [3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium.
What is the SMILES notation for [3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium?
The canonical SMILES for [3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium is COC(=O)[C@H](CC1([S+](C)C)C=[NH+]c2ccccc21)NC(C)=O.
What is the InChIKey of [3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium?
The InChIKey is QTEBGSMKBPGNDJ-LBAUFKAWSA-P. The full InChI is InChI=1S/C16H20N2O3S/c1-11(19)18-14(15(20)21-2)9-16(22(3)4)10-17-13-8-6-5-7-12(13)16/h5-8,10,14H,9H2,1-4H3/p+2/t14-,16?/m0/s1.
What are the key properties of [3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium?
[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium has a molecular weight of 322.43 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium is sourced from PubChem (CID 135009584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).