tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate

C28H28N4O6 — CID 158877558

IUPACtert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)CC3=O)c2)CC1
InChIInChI=1S/C28H28N4O6/c1-28(2,3)38-27(35)31-12-10-30(11-13-31)17-8-9-22(32(36)37)19(14-17)25-23(33)15-24(34)26(25)20-16-29-21-7-5-4-6-18(20)21/h4-9,14,16,29H,10-13,15H2,1-3H3
InChIKeyJCPWYRYQVCLPNF-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate (PubChem CID 158877558) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate
PubChem CID158877558
Molecular FormulaC28H28N4O6
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Nametert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)CC3=O)c2)CC1
InChIInChI=1S/C28H28N4O6/c1-28(2,3)38-27(35)31-12-10-30(11-13-31)17-8-9-22(32(36)37)19(14-17)25-23(33)15-24(34)26(25)20-16-29-21-7-5-4-6-18(20)21/h4-9,14,16,29H,10-13,15H2,1-3H3
InChIKeyJCPWYRYQVCLPNF-UHFFFAOYSA-N
XLogP4.59
TPSA125.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 154638087
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CID 20754883
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
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CID 58071495
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CID 172591174
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate (CID 158877558) is tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)CC3=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate?
The InChIKey is JCPWYRYQVCLPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-28(2,3)38-27(35)31-12-10-30(11-13-31)17-8-9-22(32(36)37)19(14-17)25-23(33)15-24(34)26(25)20-16-29-21-7-5-4-6-18(20)21/h4-9,14,16,29H,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate has a molecular weight of 516.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 158877558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).