benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C22H24F3N3O4 — CID 170160254

IUPACbenzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCc1ccccc1)N1CCN(c2cccc3c2CCN3)CC1
InChIInChI=1S/C20H23N3O2.C2HF3O2/c24-20(25-15-16-5-2-1-3-6-16)23-13-11-22(12-14-23)19-8-4-7-18-17(19)9-10-21-18;3-2(4,5)1(6)7/h1-8,21H,9-15H2;(H,6,7)
InChIKeyLGNZQEJPDGFGIW-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.75
Rot. Bonds3

About benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 170160254) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID170160254
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Namebenzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCc1ccccc1)N1CCN(c2cccc3c2CCN3)CC1
InChIInChI=1S/C20H23N3O2.C2HF3O2/c24-20(25-15-16-5-2-1-3-6-16)23-13-11-22(12-14-23)19-8-4-7-18-17(19)9-10-21-18;3-2(4,5)1(6)7/h1-8,21H,9-15H2;(H,6,7)
InChIKeyLGNZQEJPDGFGIW-UHFFFAOYSA-N
XLogP3.75
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 66863213
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CID 19034142
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
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benzyl 4-(2,3-dihydro-1H-indol-6-yl)piperazine-1-carboxylate
CID 133060815
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trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 173210055
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl 4-(4-oxopiperidin-1-yl)-2,3-dihydroindole-1-carboxylate
CID 170624508

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 170160254) is benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCc1ccccc1)N1CCN(c2cccc3c2CCN3)CC1.
What is the InChIKey of benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is LGNZQEJPDGFGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C2HF3O2/c24-20(25-15-16-5-2-1-3-6-16)23-13-11-22(12-14-23)19-8-4-7-18-17(19)9-10-21-18;3-2(4,5)1(6)7/h1-8,21H,9-15H2;(H,6,7).
What are the key properties of benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 451.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170160254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).