butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium

C23H29N2O2S+ — CID 7103726

IUPACbutyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium
SMILESCCCC[NH+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C23H28N2O2S/c1-3-4-13-24(2)16-19(26)17-25-15-18(20-8-5-6-9-21(20)25)11-12-22(27)23-10-7-14-28-23/h5-12,14-15,19,26H,3-4,13,16-17H2,1-2H3/p+1/b12-11+/t19-/m1/s1
InChIKeySALBKFMJBBCCIC-TZZQJPOUSA-O
MW397.56 g/mol
LogP3.27
Rot. Bonds10

About butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium

butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium (PubChem CID 7103726) has the molecular formula C23H29N2O2S+ and a molecular weight of 397.56 g/mol. Its IUPAC name is butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium.

Molecular Properties

Compound Namebutyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium
PubChem CID7103726
Molecular FormulaC23H29N2O2S+
Molecular Weight397.56 g/mol
Exact Mass397.19
IUPAC Namebutyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium
SMILESCCCC[NH+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C23H28N2O2S/c1-3-4-13-24(2)16-19(26)17-25-15-18(20-8-5-6-9-21(20)25)11-12-22(27)23-10-7-14-28-23/h5-12,14-15,19,26H,3-4,13,16-17H2,1-2H3/p+1/b12-11+/t19-/m1/s1
InChIKeySALBKFMJBBCCIC-TZZQJPOUSA-O
XLogP3.27
TPSA46.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium?
The IUPAC name of butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium (CID 7103726) is butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium.
What is the SMILES notation for butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium?
The canonical SMILES for butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium is CCCC[NH+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21.
What is the InChIKey of butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium?
The InChIKey is SALBKFMJBBCCIC-TZZQJPOUSA-O. The full InChI is InChI=1S/C23H28N2O2S/c1-3-4-13-24(2)16-19(26)17-25-15-18(20-8-5-6-9-21(20)25)11-12-22(27)23-10-7-14-28-23/h5-12,14-15,19,26H,3-4,13,16-17H2,1-2H3/p+1/b12-11+/t19-/m1/s1.
What are the key properties of butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium?
butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium has a molecular weight of 397.56 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium is sourced from PubChem (CID 7103726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).