2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid

C26H25N3O4 — CID 71576895

IUPAC2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCOCCNC(=O)c1ccc2c(c1)c(C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H25N3O4/c1-17-23-15-20(25(30)27-13-14-33-2)11-12-24(23)29(28-17)16-18-7-9-19(10-8-18)21-5-3-4-6-22(21)26(31)32/h3-12,15H,13-14,16H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyLWCQDYQLGQQTOQ-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.13
Rot. Bonds8

About 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71576895) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71576895
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCOCCNC(=O)c1ccc2c(c1)c(C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H25N3O4/c1-17-23-15-20(25(30)27-13-14-33-2)11-12-24(23)29(28-17)16-18-7-9-19(10-8-18)21-5-3-4-6-22(21)26(31)32/h3-12,15H,13-14,16H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyLWCQDYQLGQQTOQ-UHFFFAOYSA-N
XLogP4.13
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (CID 71576895) is 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is COCCNC(=O)c1ccc2c(c1)c(C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LWCQDYQLGQQTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-17-23-15-20(25(30)27-13-14-33-2)11-12-24(23)29(28-17)16-18-7-9-19(10-8-18)21-5-3-4-6-22(21)26(31)32/h3-12,15H,13-14,16H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71576895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).