tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

C32H38N4O5 — CID 10128911

IUPACtert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc23)CC1
InChIInChI=1S/C32H38N4O5/c1-32(2,3)41-31(40)36-17-15-35(16-18-36)30(39)28(37)26-21-33-27-10-9-24(20-25(26)27)29(38)34-13-11-23(12-14-34)19-22-7-5-4-6-8-22/h4-10,20-21,23,33H,11-19H2,1-3H3
InChIKeyBXVWSJMPXICREK-UHFFFAOYSA-N
MW558.68 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 10128911) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID10128911
Molecular FormulaC32H38N4O5
Molecular Weight558.68 g/mol
Exact Mass558.28
IUPAC Nametert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc23)CC1
InChIInChI=1S/C32H38N4O5/c1-32(2,3)41-31(40)36-17-15-35(16-18-36)30(39)28(37)26-21-33-27-10-9-24(20-25(26)27)29(38)34-13-11-23(12-14-34)19-22-7-5-4-6-8-22/h4-10,20-21,23,33H,11-19H2,1-3H3
InChIKeyBXVWSJMPXICREK-UHFFFAOYSA-N
XLogP4.52
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.52
H-Bond Donors ≤ 51
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 tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (CID 10128911) is tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is BXVWSJMPXICREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-32(2,3)41-31(40)36-17-15-35(16-18-36)30(39)28(37)26-21-33-27-10-9-24(20-25(26)27)29(38)34-13-11-23(12-14-34)19-22-7-5-4-6-8-22/h4-10,20-21,23,33H,11-19H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 10128911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).