2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C19H22N4O2 — CID 126433297

IUPAC2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(Cc3cccc4cc[nH]c34)C2)n1
InChIInChI=1S/C19H22N4O2/c24-18(25)13-23-10-7-17(21-23)15-5-2-9-22(11-15)12-16-4-1-3-14-6-8-20-19(14)16/h1,3-4,6-8,10,15,20H,2,5,9,11-13H2,(H,24,25)/t15-/m0/s1
InChIKeyXZUVWJPXXBKNOZ-HNNXBMFYSA-N
MW338.41 g/mol
LogP2.83
Rot. Bonds5

About 2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126433297) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126433297
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(Cc3cccc4cc[nH]c34)C2)n1
InChIInChI=1S/C19H22N4O2/c24-18(25)13-23-10-7-17(21-23)15-5-2-9-22(11-15)12-16-4-1-3-14-6-8-20-19(14)16/h1,3-4,6-8,10,15,20H,2,5,9,11-13H2,(H,24,25)/t15-/m0/s1
InChIKeyXZUVWJPXXBKNOZ-HNNXBMFYSA-N
XLogP2.83
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126433297) is 2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@H]2CCCN(Cc3cccc4cc[nH]c34)C2)n1.
What is the InChIKey of 2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is XZUVWJPXXBKNOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-18(25)13-23-10-7-17(21-23)15-5-2-9-22(11-15)12-16-4-1-3-14-6-8-20-19(14)16/h1,3-4,6-8,10,15,20H,2,5,9,11-13H2,(H,24,25)/t15-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 338.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-(1H-indol-7-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126433297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).