methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate

C16H13N3O3 — CID 121088219

IUPACmethyl 4-(1H-indazol-6-ylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C16H13N3O3/c1-22-16(21)11-4-2-10(3-5-11)15(20)18-13-7-6-12-9-17-19-14(12)8-13/h2-9H,1H3,(H,17,19)(H,18,20)
InChIKeyXAJOUFVPPYHEBT-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.60
Rot. Bonds3

About methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate

methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate (PubChem CID 121088219) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1H-indazol-6-ylcarbamoyl)benzoate
PubChem CID121088219
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Namemethyl 4-(1H-indazol-6-ylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C16H13N3O3/c1-22-16(21)11-4-2-10(3-5-11)15(20)18-13-7-6-12-9-17-19-14(12)8-13/h2-9H,1H3,(H,17,19)(H,18,20)
InChIKeyXAJOUFVPPYHEBT-UHFFFAOYSA-N
XLogP2.60
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate (CID 121088219) is methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)Nc2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate?
The InChIKey is XAJOUFVPPYHEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-22-16(21)11-4-2-10(3-5-11)15(20)18-13-7-6-12-9-17-19-14(12)8-13/h2-9H,1H3,(H,17,19)(H,18,20).
What are the key properties of methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate?
methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate has a molecular weight of 295.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate is sourced from PubChem (CID 121088219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).