1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid

C22H24ClFN2O5 — CID 19065947

IUPAC1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid
SMILESCN(C)C(C)(C)COc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12.O=C(O)C(=O)O
InChIInChI=1S/C20H22ClFN2O.C2H2O4/c1-20(2,23(3)4)13-25-19-12-24(16-8-6-15(22)7-9-16)18-10-5-14(21)11-17(18)19;3-1(4)2(5)6/h5-12H,13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyLLZPPGGFFGBEOB-UHFFFAOYSA-N
MW450.89 g/mol
LogP4.30
Rot. Bonds5

About 1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid

1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid (PubChem CID 19065947) has the molecular formula C22H24ClFN2O5 and a molecular weight of 450.89 g/mol. Its IUPAC name is 1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid.

Molecular Properties

Compound Name1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid
PubChem CID19065947
Molecular FormulaC22H24ClFN2O5
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid
SMILESCN(C)C(C)(C)COc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12.O=C(O)C(=O)O
InChIInChI=1S/C20H22ClFN2O.C2H2O4/c1-20(2,23(3)4)13-25-19-12-24(16-8-6-15(22)7-9-16)18-10-5-14(21)11-17(18)19;3-1(4)2(5)6/h5-12H,13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyLLZPPGGFFGBEOB-UHFFFAOYSA-N
XLogP4.30
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid?
The IUPAC name of 1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid (CID 19065947) is 1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid.
What is the SMILES notation for 1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid?
The canonical SMILES for 1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid is CN(C)C(C)(C)COc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12.O=C(O)C(=O)O.
What is the InChIKey of 1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid?
The InChIKey is LLZPPGGFFGBEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O.C2H2O4/c1-20(2,23(3)4)13-25-19-12-24(16-8-6-15(22)7-9-16)18-10-5-14(21)11-17(18)19;3-1(4)2(5)6/h5-12H,13H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid?
1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid has a molecular weight of 450.89 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine;oxalic acid is sourced from PubChem (CID 19065947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).