2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid

C17H14BrN3O4 — CID 149455991

IUPAC2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid
SMILESCOc1cc2nn(CC(=O)O)cc2cc1CC(=O)c1cccc(Br)n1
InChIInChI=1S/C17H14BrN3O4/c1-25-15-7-13-11(8-21(20-13)9-17(23)24)5-10(15)6-14(22)12-3-2-4-16(18)19-12/h2-5,7-8H,6,9H2,1H3,(H,23,24)
InChIKeyYYOIXXXKDZQEMG-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.71
Rot. Bonds6

About 2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid

2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid (PubChem CID 149455991) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is 2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid
PubChem CID149455991
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid
SMILESCOc1cc2nn(CC(=O)O)cc2cc1CC(=O)c1cccc(Br)n1
InChIInChI=1S/C17H14BrN3O4/c1-25-15-7-13-11(8-21(20-13)9-17(23)24)5-10(15)6-14(22)12-3-2-4-16(18)19-12/h2-5,7-8H,6,9H2,1H3,(H,23,24)
InChIKeyYYOIXXXKDZQEMG-UHFFFAOYSA-N
XLogP2.71
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid (CID 149455991) is 2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid is COc1cc2nn(CC(=O)O)cc2cc1CC(=O)c1cccc(Br)n1.
What is the InChIKey of 2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid?
The InChIKey is YYOIXXXKDZQEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-25-15-7-13-11(8-21(20-13)9-17(23)24)5-10(15)6-14(22)12-3-2-4-16(18)19-12/h2-5,7-8H,6,9H2,1H3,(H,23,24).
What are the key properties of 2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid?
2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid has a molecular weight of 404.22 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid is sourced from PubChem (CID 149455991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).