1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol

C21H19NO2 — CID 10567492

IUPAC1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol
SMILESC#CC(O)c1c(C=C)n(COCc2ccccc2)c2ccccc12
InChIInChI=1S/C21H19NO2/c1-3-18-21(20(23)4-2)17-12-8-9-13-19(17)22(18)15-24-14-16-10-6-5-7-11-16/h2-3,5-13,20,23H,1,14-15H2
InChIKeyREJSMDODGUTEGT-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.13
Rot. Bonds6

About 1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol

1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol (PubChem CID 10567492) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol
PubChem CID10567492
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol
SMILESC#CC(O)c1c(C=C)n(COCc2ccccc2)c2ccccc12
InChIInChI=1S/C21H19NO2/c1-3-18-21(20(23)4-2)17-12-8-9-13-19(17)22(18)15-24-14-16-10-6-5-7-11-16/h2-3,5-13,20,23H,1,14-15H2
InChIKeyREJSMDODGUTEGT-UHFFFAOYSA-N
XLogP4.13
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol?
The IUPAC name of 1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol (CID 10567492) is 1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol is C#CC(O)c1c(C=C)n(COCc2ccccc2)c2ccccc12.
What is the InChIKey of 1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol?
The InChIKey is REJSMDODGUTEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-3-18-21(20(23)4-2)17-12-8-9-13-19(17)22(18)15-24-14-16-10-6-5-7-11-16/h2-3,5-13,20,23H,1,14-15H2.
What are the key properties of 1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol?
1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol has a molecular weight of 317.39 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethenyl-1-(phenylmethoxymethyl)indol-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 10567492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).