[2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone

C23H19N5O — CID 44577793

IUPAC[2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone
SMILESCn1nc(C(=O)c2ccccc2NCc2ccc3cn[nH]c3c2)c2ccccc21
InChIInChI=1S/C23H19N5O/c1-28-21-9-5-3-7-18(21)22(27-28)23(29)17-6-2-4-8-19(17)24-13-15-10-11-16-14-25-26-20(16)12-15/h2-12,14,24H,13H2,1H3,(H,25,26)
InChIKeyHYYGSSGOWQCUKF-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.29
Rot. Bonds5

About [2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone

[2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone (PubChem CID 44577793) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is [2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone
PubChem CID44577793
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name[2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone
SMILESCn1nc(C(=O)c2ccccc2NCc2ccc3cn[nH]c3c2)c2ccccc21
InChIInChI=1S/C23H19N5O/c1-28-21-9-5-3-7-18(21)22(27-28)23(29)17-6-2-4-8-19(17)24-13-15-10-11-16-14-25-26-20(16)12-15/h2-12,14,24H,13H2,1H3,(H,25,26)
InChIKeyHYYGSSGOWQCUKF-UHFFFAOYSA-N
XLogP4.29
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone?
The IUPAC name of [2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone (CID 44577793) is [2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone.
What is the SMILES notation for [2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone?
The canonical SMILES for [2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone is Cn1nc(C(=O)c2ccccc2NCc2ccc3cn[nH]c3c2)c2ccccc21.
What is the InChIKey of [2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone?
The InChIKey is HYYGSSGOWQCUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O/c1-28-21-9-5-3-7-18(21)22(27-28)23(29)17-6-2-4-8-19(17)24-13-15-10-11-16-14-25-26-20(16)12-15/h2-12,14,24H,13H2,1H3,(H,25,26).
What are the key properties of [2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone?
[2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone has a molecular weight of 381.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indazol-6-ylmethylamino)phenyl]-(1-methylindazol-3-yl)methanone is sourced from PubChem (CID 44577793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).