1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid

C30H31F3N4O4 — CID 45489056

IUPAC1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid
SMILESCn1c(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc2)cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N4O2.C2HF3O2/c1-30-25-12-6-5-10-23(25)18-26(30)28(24-11-7-13-29-19-24)34-21-27(33)32-16-14-31(15-17-32)20-22-8-3-2-4-9-22;3-2(4,5)1(6)7/h2-13,18-19,28H,14-17,20-21H2,1H3;(H,6,7)
InChIKeyHGFHEKMPFQAHNJ-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.66
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid

1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 45489056) has the molecular formula C30H31F3N4O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid
PubChem CID45489056
Molecular FormulaC30H31F3N4O4
Molecular Weight568.60 g/mol
Exact Mass568.23
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid
SMILESCn1c(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc2)cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N4O2.C2HF3O2/c1-30-25-12-6-5-10-23(25)18-26(30)28(24-11-7-13-29-19-24)34-21-27(33)32-16-14-31(15-17-32)20-22-8-3-2-4-9-22;3-2(4,5)1(6)7/h2-13,18-19,28H,14-17,20-21H2,1H3;(H,6,7)
InChIKeyHGFHEKMPFQAHNJ-UHFFFAOYSA-N
XLogP4.66
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid (CID 45489056) is 1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid is Cn1c(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc2)cc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HGFHEKMPFQAHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2.C2HF3O2/c1-30-25-12-6-5-10-23(25)18-26(30)28(24-11-7-13-29-19-24)34-21-27(33)32-16-14-31(15-17-32)20-22-8-3-2-4-9-22;3-2(4,5)1(6)7/h2-13,18-19,28H,14-17,20-21H2,1H3;(H,6,7).
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid?
1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 568.60 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[(1-methylindol-2-yl)-pyridin-3-ylmethoxy]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45489056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).