(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid

C20H19Cl2N3O2 — CID 29140242

IUPAC(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H19Cl2N3O2/c21-16-6-5-13(11-17(16)22)24-7-9-25(10-8-24)19(20(26)27)15-12-23-18-4-2-1-3-14(15)18/h1-6,11-12,19,23H,7-10H2,(H,26,27)/t19-/m0/s1
InChIKeyLJJOLSCVTSDPLN-IBGZPJMESA-N
MW404.30 g/mol
LogP4.42
Rot. Bonds4

About (2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid

(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid (PubChem CID 29140242) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
PubChem CID29140242
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H19Cl2N3O2/c21-16-6-5-13(11-17(16)22)24-7-9-25(10-8-24)19(20(26)27)15-12-23-18-4-2-1-3-14(15)18/h1-6,11-12,19,23H,7-10H2,(H,26,27)/t19-/m0/s1
InChIKeyLJJOLSCVTSDPLN-IBGZPJMESA-N
XLogP4.42
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-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

2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
2-(6-fluoro-1H-indol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 42652475
(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 29111306
1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
CID 42649452
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42651044
(2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 39339728
2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
CID 42653669
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The IUPAC name of (2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid (CID 29140242) is (2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The canonical SMILES for (2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid is O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The InChIKey is LJJOLSCVTSDPLN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c21-16-6-5-13(11-17(16)22)24-7-9-25(10-8-24)19(20(26)27)15-12-23-18-4-2-1-3-14(15)18/h1-6,11-12,19,23H,7-10H2,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid has a molecular weight of 404.30 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29140242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).