2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole

C21H21FN2O — CID 134942362

IUPAC2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole
SMILESCCOCn1nc2c(c1Cc1ccc(F)cc1)CCc1ccccc1-2
InChIInChI=1S/C21H21FN2O/c1-2-25-14-24-20(13-15-7-10-17(22)11-8-15)19-12-9-16-5-3-4-6-18(16)21(19)23-24/h3-8,10-11H,2,9,12-14H2,1H3
InChIKeyYBWAXLOSVFHUQI-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.37
Rot. Bonds5

About 2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole

2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole (PubChem CID 134942362) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole.

Molecular Properties

Compound Name2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole
PubChem CID134942362
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole
SMILESCCOCn1nc2c(c1Cc1ccc(F)cc1)CCc1ccccc1-2
InChIInChI=1S/C21H21FN2O/c1-2-25-14-24-20(13-15-7-10-17(22)11-8-15)19-12-9-16-5-3-4-6-18(16)21(19)23-24/h3-8,10-11H,2,9,12-14H2,1H3
InChIKeyYBWAXLOSVFHUQI-UHFFFAOYSA-N
XLogP4.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-bis(4-fluorophenyl)-4-methyl-1-(2-methylbenzyl)-1H-pyrazole
CID 17025447
1-Benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-diaza-1H-cyclopenta[a]naphthalene
CID 102417944
2-Benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-diaza-2H-cyclopenta[a]naphthalene
CID 102417949
5-[4-(4-Fluoro-2-methylphenyl)phenyl]-1-methyl-3-phenylpyrazole
CID 135063685
3-(2-Fluorophenyl)-1-methyl-5-[4-(4-methylphenyl)phenyl]pyrazole
CID 135064496
4,5-Dihydro-2-methyl-3-phenyl-2h-benz[g]indazole
CID 15263230
1-Benzyl-3-iodo-4,5-dihydrobenzo[g]indazole
CID 102417941
1-Benzyl-3-prop-2-enyl-4,5-dihydrobenzo[g]indazole
CID 102417947
2-Benzyl-3-prop-2-enyl-4,5-dihydrobenzo[g]indazole
CID 102417951
1-(Ethoxymethyl)-4,5-dihydrobenzo[g]indazole
CID 102417952
(1-Benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-triethylsilane
CID 134834342
(2-Benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-triethylsilane
CID 134834343

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole?
The IUPAC name of 2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole (CID 134942362) is 2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole.
What is the SMILES notation for 2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole?
The canonical SMILES for 2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole is CCOCn1nc2c(c1Cc1ccc(F)cc1)CCc1ccccc1-2.
What is the InChIKey of 2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole?
The InChIKey is YBWAXLOSVFHUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-2-25-14-24-20(13-15-7-10-17(22)11-8-15)19-12-9-16-5-3-4-6-18(16)21(19)23-24/h3-8,10-11H,2,9,12-14H2,1H3.
What are the key properties of 2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole?
2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole has a molecular weight of 336.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-3-[(4-fluorophenyl)methyl]-4,5-dihydrobenzo[g]indazole is sourced from PubChem (CID 134942362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).