1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole

C18H27N3O — CID 171359234

IUPAC1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole
SMILESCCn1nc(CN2CCC[C@H](COC)CC2)c2ccccc21
InChIInChI=1S/C18H27N3O/c1-3-21-18-9-5-4-8-16(18)17(19-21)13-20-11-6-7-15(10-12-20)14-22-2/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3/t15-/m0/s1
InChIKeyLJOOAKNMMIKNSD-HNNXBMFYSA-N
MW301.43 g/mol
LogP3.30
Rot. Bonds5

About 1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole

1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole (PubChem CID 171359234) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole.

Molecular Properties

Compound Name1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole
PubChem CID171359234
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole
SMILESCCn1nc(CN2CCC[C@H](COC)CC2)c2ccccc21
InChIInChI=1S/C18H27N3O/c1-3-21-18-9-5-4-8-16(18)17(19-21)13-20-11-6-7-15(10-12-20)14-22-2/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3/t15-/m0/s1
InChIKeyLJOOAKNMMIKNSD-HNNXBMFYSA-N
XLogP3.30
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole?
The IUPAC name of 1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole (CID 171359234) is 1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole.
What is the SMILES notation for 1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole?
The canonical SMILES for 1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole is CCn1nc(CN2CCC[C@H](COC)CC2)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole?
The InChIKey is LJOOAKNMMIKNSD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-21-18-9-5-4-8-16(18)17(19-21)13-20-11-6-7-15(10-12-20)14-22-2/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole?
1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole has a molecular weight of 301.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(4S)-4-(methoxymethyl)azepan-1-yl]methyl]indazole is sourced from PubChem (CID 171359234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).