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

C18H22BrN3O4S — CID 42652049

IUPAC2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(c1c[nH]c2ccc(Br)cc12)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H22BrN3O4S/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)
InChIKeyYVRSBIIDBLHHKE-UHFFFAOYSA-N
MW456.36 g/mol
LogP1.86
Rot. Bonds4

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

2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid (PubChem CID 42652049) has the molecular formula C18H22BrN3O4S and a molecular weight of 456.36 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid
PubChem CID42652049
Molecular FormulaC18H22BrN3O4S
Molecular Weight456.36 g/mol
Exact Mass455.05
IUPAC Name2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(c1c[nH]c2ccc(Br)cc12)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H22BrN3O4S/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)
InChIKeyYVRSBIIDBLHHKE-UHFFFAOYSA-N
XLogP1.86
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid with MolForge

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Related Compounds

(2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid
CID 29131902
(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
1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
CID 29131448
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
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid
CID 29136472
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 29112432
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 29134133
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189
(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
CID 29112262
(2R)-2-(6-bromo-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42580822

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid (CID 42652049) is 2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid is O=C(O)C(c1c[nH]c2ccc(Br)cc12)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid?
The InChIKey is YVRSBIIDBLHHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4S/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).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid?
2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid has a molecular weight of 456.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 42652049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).