methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate

C20H18Br2N4O5 — CID 68526736

IUPACmethyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate
SMILESCNC(=O)c1c2cc(Oc3c(Br)cc(NC(=O)CC(=O)OC)cc3Br)ccc2nn1C
InChIInChI=1S/C20H18Br2N4O5/c1-23-20(29)18-12-8-11(4-5-15(12)25-26(18)2)31-19-13(21)6-10(7-14(19)22)24-16(27)9-17(28)30-3/h4-8H,9H2,1-3H3,(H,23,29)(H,24,27)
InChIKeyFKRSQEHFOOOIGY-UHFFFAOYSA-N
MW554.20 g/mol
LogP3.75
Rot. Bonds6

About methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate

methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate (PubChem CID 68526736) has the molecular formula C20H18Br2N4O5 and a molecular weight of 554.20 g/mol. Its IUPAC name is methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate
PubChem CID68526736
Molecular FormulaC20H18Br2N4O5
Molecular Weight554.20 g/mol
Exact Mass551.96
IUPAC Namemethyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate
SMILESCNC(=O)c1c2cc(Oc3c(Br)cc(NC(=O)CC(=O)OC)cc3Br)ccc2nn1C
InChIInChI=1S/C20H18Br2N4O5/c1-23-20(29)18-12-8-11(4-5-15(12)25-26(18)2)31-19-13(21)6-10(7-14(19)22)24-16(27)9-17(28)30-3/h4-8H,9H2,1-3H3,(H,23,29)(H,24,27)
InChIKeyFKRSQEHFOOOIGY-UHFFFAOYSA-N
XLogP3.75
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.20
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid
CID 68528301
2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid
CID 68525377
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
CID 87784643
CID 87784643
methyl 3-[4-(2-methoxyethoxy)anilino]-3-oxopropanoate
CID 28638031
methyl 5-chloro-2-methylindazole-3-carboxylate
CID 154725779
2-methyl-5-phenylmethoxyindazole-3-carboxylic acid
CID 170357791
N-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]-5-methoxy-2-methylindazole-3-carboxamide
CID 68704267
N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide
CID 142086307
methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate
CID 115174171
benzyl 2-methyl-5-phenylmethoxyindazole-3-carboxylate
CID 170357733
methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate
CID 82665606

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate (CID 68526736) is methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate is CNC(=O)c1c2cc(Oc3c(Br)cc(NC(=O)CC(=O)OC)cc3Br)ccc2nn1C.
What is the InChIKey of methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate?
The InChIKey is FKRSQEHFOOOIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N4O5/c1-23-20(29)18-12-8-11(4-5-15(12)25-26(18)2)31-19-13(21)6-10(7-14(19)22)24-16(27)9-17(28)30-3/h4-8H,9H2,1-3H3,(H,23,29)(H,24,27).
What are the key properties of methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate?
methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate has a molecular weight of 554.20 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate is sourced from PubChem (CID 68526736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).