N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide

C22H25N3O3 — CID 170909402

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide
SMILESCCCCCCn1nc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C22H25N3O3/c1-2-3-4-7-12-25-18-9-6-5-8-17(18)21(24-25)22(26)23-14-16-10-11-19-20(13-16)28-15-27-19/h5-6,8-11,13H,2-4,7,12,14-15H2,1H3,(H,23,26)
InChIKeyFYKBPBOOISFZIY-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.28
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide (PubChem CID 170909402) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide
PubChem CID170909402
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide
SMILESCCCCCCn1nc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C22H25N3O3/c1-2-3-4-7-12-25-18-9-6-5-8-17(18)21(24-25)22(26)23-14-16-10-11-19-20(13-16)28-15-27-19/h5-6,8-11,13H,2-4,7,12,14-15H2,1H3,(H,23,26)
InChIKeyFYKBPBOOISFZIY-UHFFFAOYSA-N
XLogP4.28
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-octyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3805636
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30131932
1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 8766410
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
CID 109086973
N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide
CID 110691382
N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide
CID 53051729
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-yl)-1-[2-[4-(morpholine-4-carbonyl)phenyl]ethyl]indazole-3-carboxamide
CID 59606921

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide (CID 170909402) is N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide is CCCCCCn1nc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide?
The InChIKey is FYKBPBOOISFZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-3-4-7-12-25-18-9-6-5-8-17(18)21(24-25)22(26)23-14-16-10-11-19-20(13-16)28-15-27-19/h5-6,8-11,13H,2-4,7,12,14-15H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide is sourced from PubChem (CID 170909402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).