2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C20H22N4O3 — CID 126429492

IUPAC2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1[C@H]1CCCN(C(=O)Cn2ccc3ccccc32)C1
InChIInChI=1S/C20H22N4O3/c25-19(13-22-11-8-15-4-1-2-6-17(15)22)23-10-3-5-16(12-23)18-7-9-21-24(18)14-20(26)27/h1-2,4,6-9,11,16H,3,5,10,12-14H2,(H,26,27)/t16-/m0/s1
InChIKeyYSKSLZXPIILKMI-INIZCTEOSA-N
MW366.42 g/mol
LogP2.33
Rot. Bonds5

About 2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126429492) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126429492
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1[C@H]1CCCN(C(=O)Cn2ccc3ccccc32)C1
InChIInChI=1S/C20H22N4O3/c25-19(13-22-11-8-15-4-1-2-6-17(15)22)23-10-3-5-16(12-23)18-7-9-21-24(18)14-20(26)27/h1-2,4,6-9,11,16H,3,5,10,12-14H2,(H,26,27)/t16-/m0/s1
InChIKeyYSKSLZXPIILKMI-INIZCTEOSA-N
XLogP2.33
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-indol-1-yl-1-(3-methylpiperidin-1-yl)ethanone
CID 110702436
2-[5-[(3R)-1-(2-benzamidoacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439207
5-[1-(2-indol-1-ylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540828
1-[1-(2-indol-1-ylacetyl)piperidin-3-yl]imidazolidin-2-one
CID 56821754
2-indol-1-yl-1-[3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]ethanone
CID 91947010
2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119071390
2-[5-[(3S)-1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126434624
2-[5-[(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126454332
2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-indol-1-ylethanone
CID 95341515
2-indol-1-yl-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257179
2-[5-[(3R)-1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126426374

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126429492) is 2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1nccc1[C@H]1CCCN(C(=O)Cn2ccc3ccccc32)C1.
What is the InChIKey of 2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is YSKSLZXPIILKMI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-19(13-22-11-8-15-4-1-2-6-17(15)22)23-10-3-5-16(12-23)18-7-9-21-24(18)14-20(26)27/h1-2,4,6-9,11,16H,3,5,10,12-14H2,(H,26,27)/t16-/m0/s1.
What are the key properties of 2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 366.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126429492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).