[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone

C28H28N2O4 — CID 71457588

IUPAC[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)c1cc2c(OCCN3CCC(O)CC3)cccc2[nH]1
InChIInChI=1S/C28H28N2O4/c31-21-13-15-30(16-14-21)17-18-33-27-8-4-7-25-24(27)19-26(29-25)28(32)20-9-11-23(12-10-20)34-22-5-2-1-3-6-22/h1-12,19,21,29,31H,13-18H2
InChIKeyGJSPQWQIUGJWOR-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.03
Rot. Bonds8

About [4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone

[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone (PubChem CID 71457588) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is [4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone
PubChem CID71457588
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)c1cc2c(OCCN3CCC(O)CC3)cccc2[nH]1
InChIInChI=1S/C28H28N2O4/c31-21-13-15-30(16-14-21)17-18-33-27-8-4-7-25-24(27)19-26(29-25)28(32)20-9-11-23(12-10-20)34-22-5-2-1-3-6-22/h1-12,19,21,29,31H,13-18H2
InChIKeyGJSPQWQIUGJWOR-UHFFFAOYSA-N
XLogP5.03
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone?
The IUPAC name of [4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone (CID 71457588) is [4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone is O=C(c1ccc(Oc2ccccc2)cc1)c1cc2c(OCCN3CCC(O)CC3)cccc2[nH]1.
What is the InChIKey of [4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone?
The InChIKey is GJSPQWQIUGJWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-21-13-15-30(16-14-21)17-18-33-27-8-4-7-25-24(27)19-26(29-25)28(32)20-9-11-23(12-10-20)34-22-5-2-1-3-6-22/h1-12,19,21,29,31H,13-18H2.
What are the key properties of [4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone?
[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 456.54 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 71457588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).