benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate

C20H21N3O2 — CID 13236629

IUPACbenzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C20H21N3O2/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/h1-10,21H,11-15H2
InChIKeyBUPUBPJRPHJCCJ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.63
Rot. Bonds3

About benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate

benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate (PubChem CID 13236629) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate
PubChem CID13236629
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Namebenzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C20H21N3O2/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/h1-10,21H,11-15H2
InChIKeyBUPUBPJRPHJCCJ-UHFFFAOYSA-N
XLogP3.63
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate (CID 13236629) is benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1.
What is the InChIKey of benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate?
The InChIKey is BUPUBPJRPHJCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/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/h1-10,21H,11-15H2.
What are the key properties of benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate?
benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 13236629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).