3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide

C21H25N3O2 — CID 11958437

IUPAC3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide
SMILESCCOc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1C
InChIInChI=1S/C21H25N3O2/c1-3-26-21-18-13-12-17(15-19(18)23-24(21)2)20(25)22-14-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,12-13,15H,3,7-8,11,14H2,1-2H3,(H,22,25)
InChIKeyVZLAHWIKLKAQFU-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.72
Rot. Bonds8

About 3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide

3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide (PubChem CID 11958437) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide
PubChem CID11958437
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide
SMILESCCOc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1C
InChIInChI=1S/C21H25N3O2/c1-3-26-21-18-13-12-17(15-19(18)23-24(21)2)20(25)22-14-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,12-13,15H,3,7-8,11,14H2,1-2H3,(H,22,25)
InChIKeyVZLAHWIKLKAQFU-UHFFFAOYSA-N
XLogP3.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide?
The IUPAC name of 3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide (CID 11958437) is 3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide.
What is the SMILES notation for 3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide?
The canonical SMILES for 3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide is CCOc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1C.
What is the InChIKey of 3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide?
The InChIKey is VZLAHWIKLKAQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-3-26-21-18-13-12-17(15-19(18)23-24(21)2)20(25)22-14-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,12-13,15H,3,7-8,11,14H2,1-2H3,(H,22,25).
What are the key properties of 3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide?
3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-N-(4-phenylbutyl)indazole-6-carboxamide is sourced from PubChem (CID 11958437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).