2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid

C23H21IN4O4 — CID 135146292

IUPAC2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid
SMILESCc1ncc(-c2cc3c(I)nn(CC(=O)O)c3cc2OCCOCc2ccccc2)cn1
InChIInChI=1S/C23H21IN4O4/c1-15-25-11-17(12-26-15)18-9-19-20(28(13-22(29)30)27-23(19)24)10-21(18)32-8-7-31-14-16-5-3-2-4-6-16/h2-6,9-12H,7-8,13-14H2,1H3,(H,29,30)
InChIKeyOIQKZXYWJOXEQU-UHFFFAOYSA-N
MW544.35 g/mol
LogP4.09
Rot. Bonds9

About 2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid

2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid (PubChem CID 135146292) has the molecular formula C23H21IN4O4 and a molecular weight of 544.35 g/mol. Its IUPAC name is 2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid
PubChem CID135146292
Molecular FormulaC23H21IN4O4
Molecular Weight544.35 g/mol
Exact Mass544.06
IUPAC Name2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid
SMILESCc1ncc(-c2cc3c(I)nn(CC(=O)O)c3cc2OCCOCc2ccccc2)cn1
InChIInChI=1S/C23H21IN4O4/c1-15-25-11-17(12-26-15)18-9-19-20(28(13-22(29)30)27-23(19)24)10-21(18)32-8-7-31-14-16-5-3-2-4-6-16/h2-6,9-12H,7-8,13-14H2,1H3,(H,29,30)
InChIKeyOIQKZXYWJOXEQU-UHFFFAOYSA-N
XLogP4.09
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid (CID 135146292) is 2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid is Cc1ncc(-c2cc3c(I)nn(CC(=O)O)c3cc2OCCOCc2ccccc2)cn1.
What is the InChIKey of 2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid?
The InChIKey is OIQKZXYWJOXEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IN4O4/c1-15-25-11-17(12-26-15)18-9-19-20(28(13-22(29)30)27-23(19)24)10-21(18)32-8-7-31-14-16-5-3-2-4-6-16/h2-6,9-12H,7-8,13-14H2,1H3,(H,29,30).
What are the key properties of 2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid?
2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid has a molecular weight of 544.35 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid is sourced from PubChem (CID 135146292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).