2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid

C15H17N3O3 — CID 54085980

IUPAC2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CC(Cc2c[nH]c3ccccc23)NCC1=O
InChIInChI=1S/C15H17N3O3/c19-14-7-16-11(8-18(14)9-15(20)21)5-10-6-17-13-4-2-1-3-12(10)13/h1-4,6,11,16-17H,5,7-9H2,(H,20,21)
InChIKeyMQMIAXDNTYXHCR-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.60
Rot. Bonds4

About 2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid

2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid (PubChem CID 54085980) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid
PubChem CID54085980
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CC(Cc2c[nH]c3ccccc23)NCC1=O
InChIInChI=1S/C15H17N3O3/c19-14-7-16-11(8-18(14)9-15(20)21)5-10-6-17-13-4-2-1-3-12(10)13/h1-4,6,11,16-17H,5,7-9H2,(H,20,21)
InChIKeyMQMIAXDNTYXHCR-UHFFFAOYSA-N
XLogP0.60
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 59208274
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone
CID 71099604
3-(piperazin-2-ylmethyl)-1H-indole;dihydrochloride
CID 140992063
(3S)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 6967212
1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
CID 87710053
CID 87710053
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione
CID 87202822
(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
CID 155822805

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid (CID 54085980) is 2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid is O=C(O)CN1CC(Cc2c[nH]c3ccccc23)NCC1=O.
What is the InChIKey of 2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is MQMIAXDNTYXHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-14-7-16-11(8-18(14)9-15(20)21)5-10-6-17-13-4-2-1-3-12(10)13/h1-4,6,11,16-17H,5,7-9H2,(H,20,21).
What are the key properties of 2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid?
2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 54085980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).