1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine

C13H16N2S — CID 107900552

IUPAC1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine
SMILESC/C=C/Cn1ccc2c(SC)cc(N)cc21
InChIInChI=1S/C13H16N2S/c1-3-4-6-15-7-5-11-12(15)8-10(14)9-13(11)16-2/h3-5,7-9H,6,14H2,1-2H3/b4-3+
InChIKeyXMUWLSAXCNDGJM-ONEGZZNKSA-N
MW232.35 g/mol
LogP3.52
Rot. Bonds3

About 1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine

1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine (PubChem CID 107900552) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine
PubChem CID107900552
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine
SMILESC/C=C/Cn1ccc2c(SC)cc(N)cc21
InChIInChI=1S/C13H16N2S/c1-3-4-6-15-7-5-11-12(15)8-10(14)9-13(11)16-2/h3-5,7-9H,6,14H2,1-2H3/b4-3+
InChIKeyXMUWLSAXCNDGJM-ONEGZZNKSA-N
XLogP3.52
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine?
The IUPAC name of 1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine (CID 107900552) is 1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine.
What is the SMILES notation for 1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine?
The canonical SMILES for 1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine is C/C=C/Cn1ccc2c(SC)cc(N)cc21.
What is the InChIKey of 1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine?
The InChIKey is XMUWLSAXCNDGJM-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2S/c1-3-4-6-15-7-5-11-12(15)8-10(14)9-13(11)16-2/h3-5,7-9H,6,14H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine?
1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine has a molecular weight of 232.35 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine is sourced from PubChem (CID 107900552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).