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

C25H23N5O2 — CID 44577766

IUPAC[2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone
SMILESCOCCn1nc(C(=O)c2ccccc2NCc2ccc3cn[nH]c3c2)c2ccccc21
InChIInChI=1S/C25H23N5O2/c1-32-13-12-30-23-9-5-3-7-20(23)24(29-30)25(31)19-6-2-4-8-21(19)26-15-17-10-11-18-16-27-28-22(18)14-17/h2-11,14,16,26H,12-13,15H2,1H3,(H,27,28)
InChIKeyNXXTWHUWQHEIKP-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.40
Rot. Bonds8

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

[2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone (PubChem CID 44577766) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone
PubChem CID44577766
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name[2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone
SMILESCOCCn1nc(C(=O)c2ccccc2NCc2ccc3cn[nH]c3c2)c2ccccc21
InChIInChI=1S/C25H23N5O2/c1-32-13-12-30-23-9-5-3-7-20(23)24(29-30)25(31)19-6-2-4-8-21(19)26-15-17-10-11-18-16-27-28-22(18)14-17/h2-11,14,16,26H,12-13,15H2,1H3,(H,27,28)
InChIKeyNXXTWHUWQHEIKP-UHFFFAOYSA-N
XLogP4.40
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)indazol-3-yl]methanone?
The IUPAC name of [2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone (CID 44577766) is [2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone.
What is the SMILES notation for [2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone?
The canonical SMILES for [2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone is COCCn1nc(C(=O)c2ccccc2NCc2ccc3cn[nH]c3c2)c2ccccc21.
What is the InChIKey of [2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone?
The InChIKey is NXXTWHUWQHEIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-32-13-12-30-23-9-5-3-7-20(23)24(29-30)25(31)19-6-2-4-8-21(19)26-15-17-10-11-18-16-27-28-22(18)14-17/h2-11,14,16,26H,12-13,15H2,1H3,(H,27,28).
What are the key properties of [2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone?
[2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone has a molecular weight of 425.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indazol-6-ylmethylamino)phenyl]-[1-(2-methoxyethyl)indazol-3-yl]methanone is sourced from PubChem (CID 44577766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).