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

C27H26Br2N4O4 — CID 71231094

IUPACtert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3ccc(Br)cc23)C(c2c[nH]c3ccc(Br)cc23)C1
InChIInChI=1S/C27H26Br2N4O4/c1-27(2,3)37-26(36)32-8-9-33(23(14-32)19-12-30-21-6-4-15(28)10-17(19)21)25(35)24(34)20-13-31-22-7-5-16(29)11-18(20)22/h4-7,10-13,23,30-31H,8-9,14H2,1-3H3
InChIKeyLIFMTWLOMCPJTQ-UHFFFAOYSA-N
MW630.34 g/mol
LogP6.18
Rot. Bonds3

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

tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 71231094) has the molecular formula C27H26Br2N4O4 and a molecular weight of 630.34 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID71231094
Molecular FormulaC27H26Br2N4O4
Molecular Weight630.34 g/mol
Exact Mass628.03
IUPAC Nametert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3ccc(Br)cc23)C(c2c[nH]c3ccc(Br)cc23)C1
InChIInChI=1S/C27H26Br2N4O4/c1-27(2,3)37-26(36)32-8-9-33(23(14-32)19-12-30-21-6-4-15(28)10-17(19)21)25(35)24(34)20-13-31-22-7-5-16(29)11-18(20)22/h4-7,10-13,23,30-31H,8-9,14H2,1-3H3
InChIKeyLIFMTWLOMCPJTQ-UHFFFAOYSA-N
XLogP6.18
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.34
LogP ≤ 56.18
H-Bond Donors ≤ 52
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 tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate (CID 71231094) is tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3ccc(Br)cc23)C(c2c[nH]c3ccc(Br)cc23)C1.
What is the InChIKey of tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is LIFMTWLOMCPJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Br2N4O4/c1-27(2,3)37-26(36)32-8-9-33(23(14-32)19-12-30-21-6-4-15(28)10-17(19)21)25(35)24(34)20-13-31-22-7-5-16(29)11-18(20)22/h4-7,10-13,23,30-31H,8-9,14H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate?
tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 630.34 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 71231094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).