methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate

C17H13BrN2O3 — CID 71819102

IUPACmethyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(Br)cc12
InChIInChI=1S/C17H13BrN2O3/c1-10-4-3-5-11(8-10)16(21)20-14-7-6-12(18)9-13(14)15(19-20)17(22)23-2/h3-9H,1-2H3
InChIKeyASOIVLPBYNWHKU-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.58
Rot. Bonds2

About methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate

methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate (PubChem CID 71819102) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate
PubChem CID71819102
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Namemethyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(Br)cc12
InChIInChI=1S/C17H13BrN2O3/c1-10-4-3-5-11(8-10)16(21)20-14-7-6-12(18)9-13(14)15(19-20)17(22)23-2/h3-9H,1-2H3
InChIKeyASOIVLPBYNWHKU-UHFFFAOYSA-N
XLogP3.58
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate (CID 71819102) is methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate is COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(Br)cc12.
What is the InChIKey of methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate?
The InChIKey is ASOIVLPBYNWHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-10-4-3-5-11(8-10)16(21)20-14-7-6-12(18)9-13(14)15(19-20)17(22)23-2/h3-9H,1-2H3.
What are the key properties of methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate?
methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate has a molecular weight of 373.21 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate is sourced from PubChem (CID 71819102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).