[2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone

C22H17N3O3 — CID 44577763

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1ccccc1NCc1ccc2c(c1)OCO2)c1n[nH]c2ccccc12
InChIInChI=1S/C22H17N3O3/c26-22(21-15-5-1-4-8-18(15)24-25-21)16-6-2-3-7-17(16)23-12-14-9-10-19-20(11-14)28-13-27-19/h1-11,23H,12-13H2,(H,24,25)
InChIKeyXXBKAXJBXFYQML-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.13
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone

[2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone (PubChem CID 44577763) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone
PubChem CID44577763
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1ccccc1NCc1ccc2c(c1)OCO2)c1n[nH]c2ccccc12
InChIInChI=1S/C22H17N3O3/c26-22(21-15-5-1-4-8-18(15)24-25-21)16-6-2-3-7-17(16)23-12-14-9-10-19-20(11-14)28-13-27-19/h1-11,23H,12-13H2,(H,24,25)
InChIKeyXXBKAXJBXFYQML-UHFFFAOYSA-N
XLogP4.13
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-1H-pyrazole-5-carbohydrazide
CID 9619635
N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 21877566
N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-3-methylbenzamide
CID 21877611
N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide
CID 22978281
N-[(3,4-dimethoxyphenyl)methyl]-1H-indazole-3-carboxamide
CID 2537481
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](4,5,6,7-tetrahydro-2H-indazol-3-yl)methanone
CID 7693900
3-acetyl-N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide
CID 9849907
N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-3-(dimethylamino)benzamide
CID 21877442
N-benzyl-2-([1,3]dioxolo[4,5-f]indazol-2-yl)benzamide
CID 137642231
2-(1,3-benzodioxol-5-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 16349522
1-(1,3-benzodioxole-5-carbonyl)-N-phenylindazole-3-carboxamide
CID 56673525
(3Z)-3-[[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one
CID 136961560

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone (CID 44577763) is [2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone is O=C(c1ccccc1NCc1ccc2c(c1)OCO2)c1n[nH]c2ccccc12.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone?
The InChIKey is XXBKAXJBXFYQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-22(21-15-5-1-4-8-18(15)24-25-21)16-6-2-3-7-17(16)23-12-14-9-10-19-20(11-14)28-13-27-19/h1-11,23H,12-13H2,(H,24,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone?
[2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone has a molecular weight of 371.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 44577763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).