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

C21H19ClN2O3 — CID 21428697

IUPAC1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19ClN2O3/c22-14-5-7-15(8-6-14)27-16-9-11-24(12-10-16)21(26)20(25)18-13-23-19-4-2-1-3-17(18)19/h1-8,13,16,23H,9-12H2
InChIKeyYVHQEHBKEMUROU-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.07
Rot. Bonds4

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

1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 21428697) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID21428697
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19ClN2O3/c22-14-5-7-15(8-6-14)27-16-9-11-24(12-10-16)21(26)20(25)18-13-23-19-4-2-1-3-17(18)19/h1-8,13,16,23H,9-12H2
InChIKeyYVHQEHBKEMUROU-UHFFFAOYSA-N
XLogP4.07
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 21428697) is 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is YVHQEHBKEMUROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c22-14-5-7-15(8-6-14)27-16-9-11-24(12-10-16)21(26)20(25)18-13-23-19-4-2-1-3-17(18)19/h1-8,13,16,23H,9-12H2.
What are the key properties of 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 382.85 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 21428697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).