7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid

C25H22FN3O4 — CID 165385349

IUPAC7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3c(C(=O)O)[nH]nc23)ccc1-c1cccc(F)c1
InChIInChI=1S/C25H22FN3O4/c1-3-33-21-13-16(10-11-19(21)15-6-4-8-18(26)12-15)24(30)29(2)14-17-7-5-9-20-22(17)27-28-23(20)25(31)32/h4-13H,3,14H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyBAPDOLYJABOWMZ-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.74
Rot. Bonds7

About 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid

7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid (PubChem CID 165385349) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid
PubChem CID165385349
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3c(C(=O)O)[nH]nc23)ccc1-c1cccc(F)c1
InChIInChI=1S/C25H22FN3O4/c1-3-33-21-13-16(10-11-19(21)15-6-4-8-18(26)12-15)24(30)29(2)14-17-7-5-9-20-22(17)27-28-23(20)25(31)32/h4-13H,3,14H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyBAPDOLYJABOWMZ-UHFFFAOYSA-N
XLogP4.74
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid?
The IUPAC name of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid (CID 165385349) is 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid.
What is the SMILES notation for 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid?
The canonical SMILES for 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid is CCOc1cc(C(=O)N(C)Cc2cccc3c(C(=O)O)[nH]nc23)ccc1-c1cccc(F)c1.
What is the InChIKey of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid?
The InChIKey is BAPDOLYJABOWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-3-33-21-13-16(10-11-19(21)15-6-4-8-18(26)12-15)24(30)29(2)14-17-7-5-9-20-22(17)27-28-23(20)25(31)32/h4-13H,3,14H2,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid?
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid has a molecular weight of 447.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-2H-indazole-3-carboxylic acid is sourced from PubChem (CID 165385349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).