benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate

C23H22N2O4 — CID 15547888

IUPACbenzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
SMILESO=C(C(=O)N1CCCC(C(=O)OCc2ccccc2)C1)c1c[nH]c2ccccc12
InChIInChI=1S/C23H22N2O4/c26-21(19-13-24-20-11-5-4-10-18(19)20)22(27)25-12-6-9-17(14-25)23(28)29-15-16-7-2-1-3-8-16/h1-5,7-8,10-11,13,17,24H,6,9,12,14-15H2
InChIKeyYINBZIQMPAZHMF-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.33
Rot. Bonds5

About benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate

benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate (PubChem CID 15547888) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
PubChem CID15547888
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Namebenzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
SMILESO=C(C(=O)N1CCCC(C(=O)OCc2ccccc2)C1)c1c[nH]c2ccccc12
InChIInChI=1S/C23H22N2O4/c26-21(19-13-24-20-11-5-4-10-18(19)20)22(27)25-12-6-9-17(14-25)23(28)29-15-16-7-2-1-3-8-16/h1-5,7-8,10-11,13,17,24H,6,9,12,14-15H2
InChIKeyYINBZIQMPAZHMF-UHFFFAOYSA-N
XLogP3.33
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The IUPAC name of benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate (CID 15547888) is benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate.
What is the SMILES notation for benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The canonical SMILES for benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate is O=C(C(=O)N1CCCC(C(=O)OCc2ccccc2)C1)c1c[nH]c2ccccc12.
What is the InChIKey of benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The InChIKey is YINBZIQMPAZHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-21(19-13-24-20-11-5-4-10-18(19)20)22(27)25-12-6-9-17(14-25)23(28)29-15-16-7-2-1-3-8-16/h1-5,7-8,10-11,13,17,24H,6,9,12,14-15H2.
What are the key properties of benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate?
benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 15547888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).