(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid

C18H20BrN3O5 — CID 51719698

IUPAC(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
SMILESCC(=O)N1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C18H20BrN3O5/c1-11(23)20-4-6-21(7-5-20)17(18(26)27)14-9-22(10-16(24)25)15-3-2-12(19)8-13(14)15/h2-3,8-9,17H,4-7,10H2,1H3,(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyRKWUIEAMAZRXAR-QGZVFWFLSA-N
MW438.28 g/mol
LogP1.78
Rot. Bonds5

About (2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid

(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid (PubChem CID 51719698) has the molecular formula C18H20BrN3O5 and a molecular weight of 438.28 g/mol. Its IUPAC name is (2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
PubChem CID51719698
Molecular FormulaC18H20BrN3O5
Molecular Weight438.28 g/mol
Exact Mass437.06
IUPAC Name(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
SMILESCC(=O)N1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C18H20BrN3O5/c1-11(23)20-4-6-21(7-5-20)17(18(26)27)14-9-22(10-16(24)25)15-3-2-12(19)8-13(14)15/h2-3,8-9,17H,4-7,10H2,1H3,(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyRKWUIEAMAZRXAR-QGZVFWFLSA-N
XLogP1.78
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid
CID 51717431
2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 45495694
3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
CID 45491824
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
CID 51718305
(2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51718561
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
CID 45495495
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
CID 51721496
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45493430
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
CID 51721039
2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45494588
2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45491834

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid?
The IUPAC name of (2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid (CID 51719698) is (2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid.
What is the SMILES notation for (2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid?
The canonical SMILES for (2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid is CC(=O)N1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccc(Br)cc23)CC1.
What is the InChIKey of (2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid?
The InChIKey is RKWUIEAMAZRXAR-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20BrN3O5/c1-11(23)20-4-6-21(7-5-20)17(18(26)27)14-9-22(10-16(24)25)15-3-2-12(19)8-13(14)15/h2-3,8-9,17H,4-7,10H2,1H3,(H,24,25)(H,26,27)/t17-/m1/s1.
What are the key properties of (2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid?
(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid has a molecular weight of 438.28 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 51719698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).