[6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone

C17H19FN2O3 — CID 89207680

IUPAC[6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone
SMILESCn1c(CN2CCCC2)c(C(=O)C2CO2)c2cc(O)c(F)cc21
InChIInChI=1S/C17H19FN2O3/c1-19-12-7-11(18)14(21)6-10(12)16(17(22)15-9-23-15)13(19)8-20-4-2-3-5-20/h6-7,15,21H,2-5,8-9H2,1H3
InChIKeyZIYDBOHKKKAQLM-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.20
Rot. Bonds4

About [6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone

[6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone (PubChem CID 89207680) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is [6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name[6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone
PubChem CID89207680
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name[6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone
SMILESCn1c(CN2CCCC2)c(C(=O)C2CO2)c2cc(O)c(F)cc21
InChIInChI=1S/C17H19FN2O3/c1-19-12-7-11(18)14(21)6-10(12)16(17(22)15-9-23-15)13(19)8-20-4-2-3-5-20/h6-7,15,21H,2-5,8-9H2,1H3
InChIKeyZIYDBOHKKKAQLM-UHFFFAOYSA-N
XLogP2.20
TPSA58.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone?
The IUPAC name of [6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone (CID 89207680) is [6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone.
What is the SMILES notation for [6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone?
The canonical SMILES for [6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone is Cn1c(CN2CCCC2)c(C(=O)C2CO2)c2cc(O)c(F)cc21.
What is the InChIKey of [6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone?
The InChIKey is ZIYDBOHKKKAQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-19-12-7-11(18)14(21)6-10(12)16(17(22)15-9-23-15)13(19)8-20-4-2-3-5-20/h6-7,15,21H,2-5,8-9H2,1H3.
What are the key properties of [6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone?
[6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone has a molecular weight of 318.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone is sourced from PubChem (CID 89207680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).