1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione

C22H21FN2O4 — CID 21428696

IUPAC1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc2[nH]cc(C(=O)C(=O)N3CCC(Oc4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C22H21FN2O4/c1-28-17-6-7-20-18(12-17)19(13-24-20)21(26)22(27)25-10-8-16(9-11-25)29-15-4-2-14(23)3-5-15/h2-7,12-13,16,24H,8-11H2,1H3
InChIKeyZHXYMYXWGSQEGG-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.57
Rot. Bonds5

About 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione

1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 21428696) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione
PubChem CID21428696
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc2[nH]cc(C(=O)C(=O)N3CCC(Oc4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C22H21FN2O4/c1-28-17-6-7-20-18(12-17)19(13-24-20)21(26)22(27)25-10-8-16(9-11-25)29-15-4-2-14(23)3-5-15/h2-7,12-13,16,24H,8-11H2,1H3
InChIKeyZHXYMYXWGSQEGG-UHFFFAOYSA-N
XLogP3.57
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione (CID 21428696) is 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione is COc1ccc2[nH]cc(C(=O)C(=O)N3CCC(Oc4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is ZHXYMYXWGSQEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-28-17-6-7-20-18(12-17)19(13-24-20)21(26)22(27)25-10-8-16(9-11-25)29-15-4-2-14(23)3-5-15/h2-7,12-13,16,24H,8-11H2,1H3.
What are the key properties of 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione?
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 396.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 21428696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).