N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide

C22H25N3O4 — CID 11958416

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide
SMILESCCCCn1nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1OCC
InChIInChI=1S/C22H25N3O4/c1-3-5-10-25-22(27-4-2)17-8-7-16(12-18(17)24-25)21(26)23-13-15-6-9-19-20(11-15)29-14-28-19/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,23,26)
InChIKeyAIWQBXZJVUJREC-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.89
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide (PubChem CID 11958416) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide
PubChem CID11958416
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide
SMILESCCCCn1nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1OCC
InChIInChI=1S/C22H25N3O4/c1-3-5-10-25-22(27-4-2)17-8-7-16(12-18(17)24-25)21(26)23-13-15-6-9-19-20(11-15)29-14-28-19/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,23,26)
InChIKeyAIWQBXZJVUJREC-UHFFFAOYSA-N
XLogP3.89
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide (CID 11958416) is N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide is CCCCn1nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1OCC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide?
The InChIKey is AIWQBXZJVUJREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-5-10-25-22(27-4-2)17-8-7-16(12-18(17)24-25)21(26)23-13-15-6-9-19-20(11-15)29-14-28-19/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide is sourced from PubChem (CID 11958416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).