2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol

C25H23NO2 — CID 102503115

IUPAC2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol
SMILESC=CCOc1ccc([C@@](C)(c2ccccc2)c2c[nH]c3ccccc23)c(O)c1
InChIInChI=1S/C25H23NO2/c1-3-15-28-19-13-14-21(24(27)16-19)25(2,18-9-5-4-6-10-18)22-17-26-23-12-8-7-11-20(22)23/h3-14,16-17,26-27H,1,15H2,2H3/t25-/m1/s1
InChIKeyXYIGVGIMEHQHMG-RUZDIDTESA-N
MW369.46 g/mol
LogP5.79
Rot. Bonds6

About 2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol

2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol (PubChem CID 102503115) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol.

Molecular Properties

Compound Name2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol
PubChem CID102503115
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol
SMILESC=CCOc1ccc([C@@](C)(c2ccccc2)c2c[nH]c3ccccc23)c(O)c1
InChIInChI=1S/C25H23NO2/c1-3-15-28-19-13-14-21(24(27)16-19)25(2,18-9-5-4-6-10-18)22-17-26-23-12-8-7-11-20(22)23/h3-14,16-17,26-27H,1,15H2,2H3/t25-/m1/s1
InChIKeyXYIGVGIMEHQHMG-RUZDIDTESA-N
XLogP5.79
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol?
The IUPAC name of 2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol (CID 102503115) is 2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol.
What is the SMILES notation for 2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol?
The canonical SMILES for 2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol is C=CCOc1ccc([C@@](C)(c2ccccc2)c2c[nH]c3ccccc23)c(O)c1.
What is the InChIKey of 2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol?
The InChIKey is XYIGVGIMEHQHMG-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23NO2/c1-3-15-28-19-13-14-21(24(27)16-19)25(2,18-9-5-4-6-10-18)22-17-26-23-12-8-7-11-20(22)23/h3-14,16-17,26-27H,1,15H2,2H3/t25-/m1/s1.
What are the key properties of 2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol?
2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol has a molecular weight of 369.46 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1H-indol-3-yl)-1-phenylethyl]-5-prop-2-enoxyphenol is sourced from PubChem (CID 102503115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).