(E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol

C20H21NOS — CID 155936038

IUPAC(E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol
SMILESCCSC(/C=C(/O)c1ccccc1)c1cn(C)c2ccccc12
InChIInChI=1S/C20H21NOS/c1-3-23-20(13-19(22)15-9-5-4-6-10-15)17-14-21(2)18-12-8-7-11-16(17)18/h4-14,20,22H,3H2,1-2H3/b19-13+
InChIKeyHCKCEXQKIKAINC-CPNJWEJPSA-N
MW323.46 g/mol
LogP5.57
Rot. Bonds5

About (E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol

(E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol (PubChem CID 155936038) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is (E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol.

Molecular Properties

Compound Name(E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol
PubChem CID155936038
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name(E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol
SMILESCCSC(/C=C(/O)c1ccccc1)c1cn(C)c2ccccc12
InChIInChI=1S/C20H21NOS/c1-3-23-20(13-19(22)15-9-5-4-6-10-15)17-14-21(2)18-12-8-7-11-16(17)18/h4-14,20,22H,3H2,1-2H3/b19-13+
InChIKeyHCKCEXQKIKAINC-CPNJWEJPSA-N
XLogP5.57
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol?
The IUPAC name of (E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol (CID 155936038) is (E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol.
What is the SMILES notation for (E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol?
The canonical SMILES for (E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol is CCSC(/C=C(/O)c1ccccc1)c1cn(C)c2ccccc12.
What is the InChIKey of (E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol?
The InChIKey is HCKCEXQKIKAINC-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H21NOS/c1-3-23-20(13-19(22)15-9-5-4-6-10-15)17-14-21(2)18-12-8-7-11-16(17)18/h4-14,20,22H,3H2,1-2H3/b19-13+.
What are the key properties of (E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol?
(E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol has a molecular weight of 323.46 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethylsulfanyl-3-(1-methylindol-3-yl)-1-phenylprop-1-en-1-ol is sourced from PubChem (CID 155936038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).