3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid

C21H23N3O2 — CID 158919158

IUPAC3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(Cc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C21H23N3O2/c25-21(26)18-5-1-3-17(11-18)14-24-8-2-4-16(13-24)9-15-6-7-20-19(10-15)12-22-23-20/h1,3,5-7,10-12,16H,2,4,8-9,13-14H2,(H,22,23)(H,25,26)
InChIKeyJHPRILSGDAAJKZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.72
Rot. Bonds5

About 3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid

3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 158919158) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID158919158
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(Cc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C21H23N3O2/c25-21(26)18-5-1-3-17(11-18)14-24-8-2-4-16(13-24)9-15-6-7-20-19(10-15)12-22-23-20/h1,3,5-7,10-12,16H,2,4,8-9,13-14H2,(H,22,23)(H,25,26)
InChIKeyJHPRILSGDAAJKZ-UHFFFAOYSA-N
XLogP3.72
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159006
N-[[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 59159183
2-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 59159110
[4-[[(3R)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methanamine
CID 59159018
5-[[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159015
5-[[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159138
N-[2-[3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]ethyl]acetamide
CID 59159156
5-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159035
3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106382
(2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol
CID 59159044
5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159126
2-[5-[[(3R)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-methylphenoxy]ethanol
CID 59159114

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid (CID 158919158) is 3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC(Cc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of 3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is JHPRILSGDAAJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-21(26)18-5-1-3-17(11-18)14-24-8-2-4-16(13-24)9-15-6-7-20-19(10-15)12-22-23-20/h1,3,5-7,10-12,16H,2,4,8-9,13-14H2,(H,22,23)(H,25,26).
What are the key properties of 3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 349.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 158919158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).