1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid

C23H28BrN3O9 — CID 18558808

IUPAC1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid
SMILESCc1cc(C(=O)CN2CCN(C)CC2)c(C)n1-c1ccc(Br)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C19H24BrN3O.2C2H2O4/c1-14-12-18(19(24)13-22-10-8-21(3)9-11-22)15(2)23(14)17-6-4-16(20)5-7-17;2*3-1(4)2(5)6/h4-7,12H,8-11,13H2,1-3H3;2*(H,3,4)(H,5,6)
InChIKeySCTLPAKBNZYCAV-UHFFFAOYSA-N
MW570.39 g/mol
LogP1.60
Rot. Bonds4

About 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid (PubChem CID 18558808) has the molecular formula C23H28BrN3O9 and a molecular weight of 570.39 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid
PubChem CID18558808
Molecular FormulaC23H28BrN3O9
Molecular Weight570.39 g/mol
Exact Mass569.10
IUPAC Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid
SMILESCc1cc(C(=O)CN2CCN(C)CC2)c(C)n1-c1ccc(Br)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C19H24BrN3O.2C2H2O4/c1-14-12-18(19(24)13-22-10-8-21(3)9-11-22)15(2)23(14)17-6-4-16(20)5-7-17;2*3-1(4)2(5)6/h4-7,12H,8-11,13H2,1-3H3;2*(H,3,4)(H,5,6)
InChIKeySCTLPAKBNZYCAV-UHFFFAOYSA-N
XLogP1.60
TPSA177.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.39
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid (CID 18558808) is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid is Cc1cc(C(=O)CN2CCN(C)CC2)c(C)n1-c1ccc(Br)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid?
The InChIKey is SCTLPAKBNZYCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O.2C2H2O4/c1-14-12-18(19(24)13-22-10-8-21(3)9-11-22)15(2)23(14)17-6-4-16(20)5-7-17;2*3-1(4)2(5)6/h4-7,12H,8-11,13H2,1-3H3;2*(H,3,4)(H,5,6).
What are the key properties of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid?
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid has a molecular weight of 570.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid is sourced from PubChem (CID 18558808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).