2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid

C15H14N4O3S — CID 153263017

IUPAC2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESNC(=O)Cn1cc(C2=NN=C(SCC(=O)O)C2)c2ccccc21
InChIInChI=1S/C15H14N4O3S/c16-13(20)7-19-6-10(9-3-1-2-4-12(9)19)11-5-14(18-17-11)23-8-15(21)22/h1-4,6H,5,7-8H2,(H2,16,20)(H,21,22)
InChIKeyWVPRSHFBJAUZBJ-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.45
Rot. Bonds5

About 2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid

2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid (PubChem CID 153263017) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid
PubChem CID153263017
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESNC(=O)Cn1cc(C2=NN=C(SCC(=O)O)C2)c2ccccc21
InChIInChI=1S/C15H14N4O3S/c16-13(20)7-19-6-10(9-3-1-2-4-12(9)19)11-5-14(18-17-11)23-8-15(21)22/h1-4,6H,5,7-8H2,(H2,16,20)(H,21,22)
InChIKeyWVPRSHFBJAUZBJ-UHFFFAOYSA-N
XLogP1.45
TPSA110.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylsulfanylindol-1-yl)acetamide
CID 165122763
2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide
CID 2174755
2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
CID 162162437
2-[3-(ethylaminomethyl)indol-1-yl]acetamide
CID 66409295
2-[3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
CID 67316971
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
CID 157388924
1-(2-iodophenyl)-2-(3-phenylindol-1-yl)ethanone
CID 146509223
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
1-[[5-(3-methoxy-2-phenylmethoxyphenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one
CID 157143072
3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid
CID 28600029

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid (CID 153263017) is 2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid is NC(=O)Cn1cc(C2=NN=C(SCC(=O)O)C2)c2ccccc21.
What is the InChIKey of 2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WVPRSHFBJAUZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c16-13(20)7-19-6-10(9-3-1-2-4-12(9)19)11-5-14(18-17-11)23-8-15(21)22/h1-4,6H,5,7-8H2,(H2,16,20)(H,21,22).
What are the key properties of 2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid?
2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid has a molecular weight of 330.37 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 153263017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).