N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide

C28H25N3O4 — CID 71161705

IUPACN-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide
SMILESCCc1ccc(N2C(=O)c3cc4cc(O)ccc4n3C(=O)C2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C28H25N3O4/c1-3-18-9-11-21(12-10-18)31-25(33)24-16-20-15-22(32)13-14-23(20)30(24)27(35)28(31,2)26(34)29-17-19-7-5-4-6-8-19/h4-16,32H,3,17H2,1-2H3,(H,29,34)
InChIKeyUXEYEDJJCRIAMR-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.28
Rot. Bonds5

About N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide

N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide (PubChem CID 71161705) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide
PubChem CID71161705
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC NameN-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide
SMILESCCc1ccc(N2C(=O)c3cc4cc(O)ccc4n3C(=O)C2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C28H25N3O4/c1-3-18-9-11-21(12-10-18)31-25(33)24-16-20-15-22(32)13-14-23(20)30(24)27(35)28(31,2)26(34)29-17-19-7-5-4-6-8-19/h4-16,32H,3,17H2,1-2H3,(H,29,34)
InChIKeyUXEYEDJJCRIAMR-UHFFFAOYSA-N
XLogP4.28
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide (CID 71161705) is N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide is CCc1ccc(N2C(=O)c3cc4cc(O)ccc4n3C(=O)C2(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is UXEYEDJJCRIAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-3-18-9-11-21(12-10-18)31-25(33)24-16-20-15-22(32)13-14-23(20)30(24)27(35)28(31,2)26(34)29-17-19-7-5-4-6-8-19/h4-16,32H,3,17H2,1-2H3,(H,29,34).
What are the key properties of N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide?
N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 71161705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).