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

C26H23N3O2 — CID 165385424

IUPAC3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
SMILESC#Cc1ccc(-c2ccc(C(=O)N(C)Cc3cccc4cn[nH]c34)cc2OCC)cc1
InChIInChI=1S/C26H23N3O2/c1-4-18-9-11-19(12-10-18)23-14-13-20(15-24(23)31-5-2)26(30)29(3)17-22-8-6-7-21-16-27-28-25(21)22/h1,6-16H,5,17H2,2-3H3,(H,27,28)
InChIKeyACTPREQUSKLHSM-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.88
Rot. Bonds6

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

3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide (PubChem CID 165385424) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
PubChem CID165385424
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
SMILESC#Cc1ccc(-c2ccc(C(=O)N(C)Cc3cccc4cn[nH]c34)cc2OCC)cc1
InChIInChI=1S/C26H23N3O2/c1-4-18-9-11-19(12-10-18)23-14-13-20(15-24(23)31-5-2)26(30)29(3)17-22-8-6-7-21-16-27-28-25(21)22/h1,6-16H,5,17H2,2-3H3,(H,27,28)
InChIKeyACTPREQUSKLHSM-UHFFFAOYSA-N
XLogP4.88
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(4-prop-1-ynylphenyl)benzamide
CID 165385234
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-pyridazin-4-ylbenzamide
CID 165385189
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(1,3-thiazol-5-yl)benzamide
CID 165385443
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(trifluoromethyl)benzamide
CID 165385158
5-ethoxy-2-fluoro-N-(1H-indazol-7-ylmethyl)-N-methyl-4-phenylbenzamide
CID 165385275
2-fluoro-5-[4-[1H-indazol-7-ylmethyl(methyl)carbamoyl]-2-propoxyphenyl]-N-methylbenzamide
CID 165385378
N-[(4-cyano-1H-indazol-7-yl)methyl]-4-(3-cyanophenyl)-3-ethoxy-N-methylbenzamide
CID 165385281
3-cyclobutyloxy-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 165385394
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-(1H-pyrazolo[4,3-b]pyridin-7-ylmethyl)benzamide
CID 165385435
3-ethoxy-4-(3-fluorophenyl)-N-[(6-hydroxy-1H-indazol-7-yl)methyl]-N-methylbenzamide
CID 171106955
3-ethoxy-N-methyl-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)-4-thiophen-2-ylbenzamide
CID 165385029
6-ethoxy-N-(1H-indazol-7-ylmethyl)-5-(4-isocyanophenyl)-N-methylpyridine-2-carboxamide
CID 165385357

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
The IUPAC name of 3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide (CID 165385424) is 3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for 3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
The canonical SMILES for 3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide is C#Cc1ccc(-c2ccc(C(=O)N(C)Cc3cccc4cn[nH]c34)cc2OCC)cc1.
What is the InChIKey of 3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
The InChIKey is ACTPREQUSKLHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-4-18-9-11-19(12-10-18)23-14-13-20(15-24(23)31-5-2)26(30)29(3)17-22-8-6-7-21-16-27-28-25(21)22/h1,6-16H,5,17H2,2-3H3,(H,27,28).
What are the key properties of 3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide has a molecular weight of 409.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(4-ethynylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 165385424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).