2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid

C19H18Br2N4O4 — CID 68525377

IUPAC2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid
SMILESCNC(=O)Cn1nc2ccc(Oc3c(Br)cc(NCC(=O)O)cc3Br)cc2c1C
InChIInChI=1S/C19H18Br2N4O4/c1-10-13-7-12(3-4-16(13)24-25(10)9-17(26)22-2)29-19-14(20)5-11(6-15(19)21)23-8-18(27)28/h3-7,23H,8-9H2,1-2H3,(H,22,26)(H,27,28)
InChIKeySNJCCSXUYQJLCD-UHFFFAOYSA-N
MW526.19 g/mol
LogP3.90
Rot. Bonds7

About 2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid

2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid (PubChem CID 68525377) has the molecular formula C19H18Br2N4O4 and a molecular weight of 526.19 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid
PubChem CID68525377
Molecular FormulaC19H18Br2N4O4
Molecular Weight526.19 g/mol
Exact Mass523.97
IUPAC Name2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid
SMILESCNC(=O)Cn1nc2ccc(Oc3c(Br)cc(NCC(=O)O)cc3Br)cc2c1C
InChIInChI=1S/C19H18Br2N4O4/c1-10-13-7-12(3-4-16(13)24-25(10)9-17(26)22-2)29-19-14(20)5-11(6-15(19)21)23-8-18(27)28/h3-7,23H,8-9H2,1-2H3,(H,22,26)(H,27,28)
InChIKeySNJCCSXUYQJLCD-UHFFFAOYSA-N
XLogP3.90
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.19
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid
CID 87483802
ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate
CID 68523019
3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid
CID 68528301
2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid
CID 22669387
2-[4-(4-cyano-3,5-dimethylphenoxy)-3,5-dimethylpyrazol-1-yl]-N-methylacetamide
CID 68910922
2-(7-bromo-3-methylindazol-2-yl)acetic acid
CID 84729976
2-(4-bromo-3,5-dimethylanilino)acetic acid
CID 107573485
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 15943425
CID 87784643
CID 87784643
2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid
CID 54070999
2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]-N-methylacetamide
CID 68913768
2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid
CID 142086272

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid (CID 68525377) is 2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid is CNC(=O)Cn1nc2ccc(Oc3c(Br)cc(NCC(=O)O)cc3Br)cc2c1C.
What is the InChIKey of 2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid?
The InChIKey is SNJCCSXUYQJLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2N4O4/c1-10-13-7-12(3-4-16(13)24-25(10)9-17(26)22-2)29-19-14(20)5-11(6-15(19)21)23-8-18(27)28/h3-7,23H,8-9H2,1-2H3,(H,22,26)(H,27,28).
What are the key properties of 2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid?
2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid has a molecular weight of 526.19 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid is sourced from PubChem (CID 68525377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).