(2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid

C18H22ClN3O4S — CID 29131902

IUPAC(2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H22ClN3O4S/c19-12-1-2-16-14(9-12)15(10-20-16)17(18(23)24)22-6-4-21(5-7-22)13-3-8-27(25,26)11-13/h1-2,9-10,13,17,20H,3-8,11H2,(H,23,24)/t13-,17+/m0/s1
InChIKeyZBGDBCYWHSZDLF-SUMWQHHRSA-N
MW411.91 g/mol
LogP1.75
Rot. Bonds4

About (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid

(2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid (PubChem CID 29131902) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid
PubChem CID29131902
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name(2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H22ClN3O4S/c19-12-1-2-16-14(9-12)15(10-20-16)17(18(23)24)22-6-4-21(5-7-22)13-3-8-27(25,26)11-13/h1-2,9-10,13,17,20H,3-8,11H2,(H,23,24)/t13-,17+/m0/s1
InChIKeyZBGDBCYWHSZDLF-SUMWQHHRSA-N
XLogP1.75
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid
CID 42652049
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29136000
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42652402
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356
(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
CID 39313930
4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39047715
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-(4-benzhydrylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 29111306
(2S)-2-(5-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29134812
3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51721337
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid (CID 29131902) is (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid is O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid?
The InChIKey is ZBGDBCYWHSZDLF-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c19-12-1-2-16-14(9-12)15(10-20-16)17(18(23)24)22-6-4-21(5-7-22)13-3-8-27(25,26)11-13/h1-2,9-10,13,17,20H,3-8,11H2,(H,23,24)/t13-,17+/m0/s1.
What are the key properties of (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid?
(2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid has a molecular weight of 411.91 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 29131902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).