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

C21H22BrN3O3 — CID 29139189

IUPAC(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
SMILESCOc1cccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C21H22BrN3O3/c1-28-16-4-2-3-15(12-16)24-7-9-25(10-8-24)20(21(26)27)18-13-23-19-6-5-14(22)11-17(18)19/h2-6,11-13,20,23H,7-10H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyZQOZRONDLAUCRW-HXUWFJFHSA-N
MW444.33 g/mol
LogP3.89
Rot. Bonds5

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

(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid (PubChem CID 29139189) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
PubChem CID29139189
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
SMILESCOc1cccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C21H22BrN3O3/c1-28-16-4-2-3-15(12-16)24-7-9-25(10-8-24)20(21(26)27)18-13-23-19-6-5-14(22)11-17(18)19/h2-6,11-13,20,23H,7-10H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyZQOZRONDLAUCRW-HXUWFJFHSA-N
XLogP3.89
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-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

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-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
CID 29131448
(2S)-2-[5-(cyanomethoxy)-1H-indol-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 51973241
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid
CID 29136472
(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 29134133
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 29112432
2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid
CID 42654111
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
CID 29112262
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128305

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid (CID 29139189) is (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid is COc1cccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(Br)cc34)CC2)c1.
What is the InChIKey of (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid?
The InChIKey is ZQOZRONDLAUCRW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-28-16-4-2-3-15(12-16)24-7-9-25(10-8-24)20(21(26)27)18-13-23-19-6-5-14(22)11-17(18)19/h2-6,11-13,20,23H,7-10H2,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid?
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid has a molecular weight of 444.33 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 29139189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).