5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole

C25H33N3O2S — CID 147498042

IUPAC5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole
SMILESCCCS(=O)(=O)Cc1cc(CN2CCC[C@H](Cc3ccc4[nH]ncc4c3)C2)ccc1C
InChIInChI=1S/C25H33N3O2S/c1-3-11-31(29,30)18-24-14-22(7-6-19(24)2)17-28-10-4-5-21(16-28)12-20-8-9-25-23(13-20)15-26-27-25/h6-9,13-15,21H,3-5,10-12,16-18H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyFGWFHNNXLPVTCQ-OAQYLSRUSA-N
MW439.63 g/mol
LogP4.65
Rot. Bonds8

About 5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole

5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole (PubChem CID 147498042) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole.

Molecular Properties

Compound Name5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole
PubChem CID147498042
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole
SMILESCCCS(=O)(=O)Cc1cc(CN2CCC[C@H](Cc3ccc4[nH]ncc4c3)C2)ccc1C
InChIInChI=1S/C25H33N3O2S/c1-3-11-31(29,30)18-24-14-22(7-6-19(24)2)17-28-10-4-5-21(16-28)12-20-8-9-25-23(13-20)15-26-27-25/h6-9,13-15,21H,3-5,10-12,16-18H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyFGWFHNNXLPVTCQ-OAQYLSRUSA-N
XLogP4.65
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159015
5-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159035
5-[[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159138
2-[5-[[(3R)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-methylphenoxy]ethanol
CID 59159114
[4-[[(3R)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methanamine
CID 59159018
5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159126
3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 158919158
N-[[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 59159183
5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159006
N-[2-[3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]ethyl]acetamide
CID 59159156
2-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 59159110
N-[4-[[3-(1H-indazol-5-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 59159232

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole?
The IUPAC name of 5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole (CID 147498042) is 5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole.
What is the SMILES notation for 5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole?
The canonical SMILES for 5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole is CCCS(=O)(=O)Cc1cc(CN2CCC[C@H](Cc3ccc4[nH]ncc4c3)C2)ccc1C.
What is the InChIKey of 5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole?
The InChIKey is FGWFHNNXLPVTCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-3-11-31(29,30)18-24-14-22(7-6-19(24)2)17-28-10-4-5-21(16-28)12-20-8-9-25-23(13-20)15-26-27-25/h6-9,13-15,21H,3-5,10-12,16-18H2,1-2H3,(H,26,27)/t21-/m1/s1.
What are the key properties of 5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole?
5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole has a molecular weight of 439.63 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-1-[[4-methyl-3-(propylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole is sourced from PubChem (CID 147498042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).