(4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone

C20H19NO3 — CID 3771354

IUPAC(4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2c(C)c3ccccc3n2CC2CO2)cc1
InChIInChI=1S/C20H19NO3/c1-13-17-5-3-4-6-18(17)21(11-16-12-24-16)19(13)20(22)14-7-9-15(23-2)10-8-14/h3-10,16H,11-12H2,1-2H3
InChIKeyLJPVQGQBLIPRJB-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.59
Rot. Bonds5

About (4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone

(4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone (PubChem CID 3771354) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone
PubChem CID3771354
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2c(C)c3ccccc3n2CC2CO2)cc1
InChIInChI=1S/C20H19NO3/c1-13-17-5-3-4-6-18(17)21(11-16-12-24-16)19(13)20(22)14-7-9-15(23-2)10-8-14/h3-10,16H,11-12H2,1-2H3
InChIKeyLJPVQGQBLIPRJB-UHFFFAOYSA-N
XLogP3.59
TPSA43.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone (CID 3771354) is (4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone is COc1ccc(C(=O)c2c(C)c3ccccc3n2CC2CO2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone?
The InChIKey is LJPVQGQBLIPRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-13-17-5-3-4-6-18(17)21(11-16-12-24-16)19(13)20(22)14-7-9-15(23-2)10-8-14/h3-10,16H,11-12H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone?
(4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone has a molecular weight of 321.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone is sourced from PubChem (CID 3771354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).