(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid

C16H18ClN3O3 — CID 39313930

IUPAC(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
SMILESCC(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C16H18ClN3O3/c1-10(21)19-4-6-20(7-5-19)15(16(22)23)13-9-18-14-3-2-11(17)8-12(13)14/h2-3,8-9,15,18H,4-7H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyYWSPVSWICJEIDE-HNNXBMFYSA-N
MW335.79 g/mol
LogP2.11
Rot. Bonds3

About (2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid

(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid (PubChem CID 39313930) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is (2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
PubChem CID39313930
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
SMILESCC(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C16H18ClN3O3/c1-10(21)19-4-6-20(7-5-19)15(16(22)23)13-9-18-14-3-2-11(17)8-12(13)14/h2-3,8-9,15,18H,4-7H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyYWSPVSWICJEIDE-HNNXBMFYSA-N
XLogP2.11
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 42651358
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid
CID 42652144
(2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid
CID 29131902
(2S)-2-(5-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29134812
(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid
CID 39314666
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 29111306
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid
CID 72936573
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid?
The IUPAC name of (2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid (CID 39313930) is (2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid is CC(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Cl)cc23)CC1.
What is the InChIKey of (2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid?
The InChIKey is YWSPVSWICJEIDE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-10(21)19-4-6-20(7-5-19)15(16(22)23)13-9-18-14-3-2-11(17)8-12(13)14/h2-3,8-9,15,18H,4-7H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid?
(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid has a molecular weight of 335.79 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 39313930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).