(2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal

C12H14N2OS — CID 155923710

IUPAC(2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal
SMILESCSc1[nH]c2ccccc2c1C[C@H](N)C=O
InChIInChI=1S/C12H14N2OS/c1-16-12-10(6-8(13)7-15)9-4-2-3-5-11(9)14-12/h2-5,7-8,14H,6,13H2,1H3/t8-/m0/s1
InChIKeyIAKINSWMXVDWST-QMMMGPOBSA-N
MW234.32 g/mol
LogP1.96
Rot. Bonds4

About (2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal

(2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal (PubChem CID 155923710) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal
PubChem CID155923710
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name(2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal
SMILESCSc1[nH]c2ccccc2c1C[C@H](N)C=O
InChIInChI=1S/C12H14N2OS/c1-16-12-10(6-8(13)7-15)9-4-2-3-5-11(9)14-12/h2-5,7-8,14H,6,13H2,1H3/t8-/m0/s1
InChIKeyIAKINSWMXVDWST-QMMMGPOBSA-N
XLogP1.96
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal
CID 91054597
N,N-dimethyl-2-(2-methylsulfanyl-1H-indol-3-yl)acetamide
CID 901182
2-amino-3-(1H-indol-3-yl)propanal;methanol
CID 144925794
2-amino-3-(1H-indol-3-yl)propanal;methoxymethane
CID 144925786
dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate
CID 11024142
2-methylsulfanyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 901181
2-[(2-ethylsulfanyl-1H-indol-3-yl)methyl]propane-1,3-diol
CID 10890785
methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901
ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
CID 15343755
1-(4-methylsulfanyl-1H-indol-2-yl)propan-2-amine
CID 83917653
ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate
CID 10837529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal?
The IUPAC name of (2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal (CID 155923710) is (2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal.
What is the SMILES notation for (2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal?
The canonical SMILES for (2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal is CSc1[nH]c2ccccc2c1C[C@H](N)C=O.
What is the InChIKey of (2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal?
The InChIKey is IAKINSWMXVDWST-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-16-12-10(6-8(13)7-15)9-4-2-3-5-11(9)14-12/h2-5,7-8,14H,6,13H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal?
(2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal has a molecular weight of 234.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal is sourced from PubChem (CID 155923710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).