4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide

C25H22N4O2 — CID 165385410

IUPAC4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C#N)c1
InChIInChI=1S/C25H22N4O2/c1-3-31-23-13-19(10-11-22(23)18-7-4-6-17(12-18)14-26)25(30)29(2)16-21-9-5-8-20-15-27-28-24(20)21/h4-13,15H,3,16H2,1-2H3,(H,27,28)
InChIKeyBINOQQXXFAYAEC-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.77
Rot. Bonds6

About 4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide

4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide (PubChem CID 165385410) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
PubChem CID165385410
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C#N)c1
InChIInChI=1S/C25H22N4O2/c1-3-31-23-13-19(10-11-22(23)18-7-4-6-17(12-18)14-26)25(30)29(2)16-21-9-5-8-20-15-27-28-24(20)21/h4-13,15H,3,16H2,1-2H3,(H,27,28)
InChIKeyBINOQQXXFAYAEC-UHFFFAOYSA-N
XLogP4.77
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
The IUPAC name of 4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide (CID 165385410) is 4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for 4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
The canonical SMILES for 4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C#N)c1.
What is the InChIKey of 4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
The InChIKey is BINOQQXXFAYAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-3-31-23-13-19(10-11-22(23)18-7-4-6-17(12-18)14-26)25(30)29(2)16-21-9-5-8-20-15-27-28-24(20)21/h4-13,15H,3,16H2,1-2H3,(H,27,28).
What are the key properties of 4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide has a molecular weight of 410.48 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 165385410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).