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

C28H29BrN4O4 — CID 121296427

IUPACtert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCc1ccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C28H29BrN4O4/c1-16-5-7-22-18(11-16)21(14-31-22)25(34)26(35)33-10-9-32(27(36)37-28(2,3)4)15-24(33)20-13-30-23-8-6-17(29)12-19(20)23/h5-8,11-14,24,30-31H,9-10,15H2,1-4H3
InChIKeyUPFNJIDFASLXHA-UHFFFAOYSA-N
MW565.47 g/mol
LogP5.72
Rot. Bonds3

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

tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 121296427) has the molecular formula C28H29BrN4O4 and a molecular weight of 565.47 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID121296427
Molecular FormulaC28H29BrN4O4
Molecular Weight565.47 g/mol
Exact Mass564.14
IUPAC Nametert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCc1ccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C28H29BrN4O4/c1-16-5-7-22-18(11-16)21(14-31-22)25(34)26(35)33-10-9-32(27(36)37-28(2,3)4)15-24(33)20-13-30-23-8-6-17(29)12-19(20)23/h5-8,11-14,24,30-31H,9-10,15H2,1-4H3
InChIKeyUPFNJIDFASLXHA-UHFFFAOYSA-N
XLogP5.72
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.47
LogP ≤ 55.72
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-methyl-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-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate (CID 121296427) is tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-methyl-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-methyl-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-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate is Cc1ccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3c3c[nH]c4ccc(Br)cc34)c2c1.
What is the InChIKey of tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is UPFNJIDFASLXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O4/c1-16-5-7-22-18(11-16)21(14-31-22)25(34)26(35)33-10-9-32(27(36)37-28(2,3)4)15-24(33)20-13-30-23-8-6-17(29)12-19(20)23/h5-8,11-14,24,30-31H,9-10,15H2,1-4H3.
What are the key properties of tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate?
tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 565.47 g/mol, XLogP of 5.72, 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-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 121296427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).