(2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone

C16H17I2N3O2 — CID 133082024

IUPAC(2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(I)c(-n3cccc3)c(I)c2O)CC1
InChIInChI=1S/C16H17I2N3O2/c1-19-6-8-21(9-7-19)16(23)11-10-12(17)14(13(18)15(11)22)20-4-2-3-5-20/h2-5,10,22H,6-9H2,1H3
InChIKeyGGYKNHZCHUFDBZ-UHFFFAOYSA-N
MW537.14 g/mol
LogP2.78
Rot. Bonds2

About (2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone

(2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 133082024) has the molecular formula C16H17I2N3O2 and a molecular weight of 537.14 g/mol. Its IUPAC name is (2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID133082024
Molecular FormulaC16H17I2N3O2
Molecular Weight537.14 g/mol
Exact Mass536.94
IUPAC Name(2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(I)c(-n3cccc3)c(I)c2O)CC1
InChIInChI=1S/C16H17I2N3O2/c1-19-6-8-21(9-7-19)16(23)11-10-12(17)14(13(18)15(11)22)20-4-2-3-5-20/h2-5,10,22H,6-9H2,1H3
InChIKeyGGYKNHZCHUFDBZ-UHFFFAOYSA-N
XLogP2.78
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.14
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2-iodo-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 103615023
(3,5-dichloro-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 45044872
(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103600079
(3-amino-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 143389345
(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769373
aziridin-1-yl-(3-iodo-2-methylphenyl)methanone
CID 130616512
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446
4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid
CID 58794660
(2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone
CID 19880175
(2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122341241
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20915103

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone (CID 133082024) is (2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(I)c(-n3cccc3)c(I)c2O)CC1.
What is the InChIKey of (2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GGYKNHZCHUFDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17I2N3O2/c1-19-6-8-21(9-7-19)16(23)11-10-12(17)14(13(18)15(11)22)20-4-2-3-5-20/h2-5,10,22H,6-9H2,1H3.
What are the key properties of (2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone?
(2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 537.14 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3,5-diiodo-4-pyrrol-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 133082024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).