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

C22H17N5O — CID 44577764

IUPAC[2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1ccccc1NCc1ccc2nc[nH]c2c1)c1n[nH]c2ccccc12
InChIInChI=1S/C22H17N5O/c28-22(21-15-5-1-4-8-18(15)26-27-21)16-6-2-3-7-17(16)23-12-14-9-10-19-20(11-14)25-13-24-19/h1-11,13,23H,12H2,(H,24,25)(H,26,27)
InChIKeyVTGTUKGXWKZUEG-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.28
Rot. Bonds5

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

[2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone (PubChem CID 44577764) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone
PubChem CID44577764
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name[2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1ccccc1NCc1ccc2nc[nH]c2c1)c1n[nH]c2ccccc12
InChIInChI=1S/C22H17N5O/c28-22(21-15-5-1-4-8-18(15)26-27-21)16-6-2-3-7-17(16)23-12-14-9-10-19-20(11-14)25-13-24-19/h1-11,13,23H,12H2,(H,24,25)(H,26,27)
InChIKeyVTGTUKGXWKZUEG-UHFFFAOYSA-N
XLogP4.28
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone (CID 44577764) is [2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone is O=C(c1ccccc1NCc1ccc2nc[nH]c2c1)c1n[nH]c2ccccc12.
What is the InChIKey of [2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone?
The InChIKey is VTGTUKGXWKZUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c28-22(21-15-5-1-4-8-18(15)26-27-21)16-6-2-3-7-17(16)23-12-14-9-10-19-20(11-14)25-13-24-19/h1-11,13,23H,12H2,(H,24,25)(H,26,27).
What are the key properties of [2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone?
[2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone has a molecular weight of 367.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3H-benzimidazol-5-ylmethylamino)phenyl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 44577764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).