2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid

C21H22ClN3O3 — CID 42652099

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1ccc2[nH]cc(C(C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c2c1
InChIInChI=1S/C21H22ClN3O3/c1-28-16-5-6-19-17(12-16)18(13-23-19)20(21(26)27)25-9-7-24(8-10-25)15-4-2-3-14(22)11-15/h2-6,11-13,20,23H,7-10H2,1H3,(H,26,27)
InChIKeyXQQWYWYFSJVSCM-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.78
Rot. Bonds5

About 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid

2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid (PubChem CID 42652099) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
PubChem CID42652099
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1ccc2[nH]cc(C(C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c2c1
InChIInChI=1S/C21H22ClN3O3/c1-28-16-5-6-19-17(12-16)18(13-23-19)20(21(26)27)25-9-7-24(8-10-25)15-4-2-3-14(22)11-15/h2-6,11-13,20,23H,7-10H2,1H3,(H,26,27)
InChIKeyXQQWYWYFSJVSCM-UHFFFAOYSA-N
XLogP3.78
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
(2S)-2-[5-(cyanomethoxy)-1H-indol-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 51973241
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid
CID 42654111
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654637
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42651859
(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
CID 39313930
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29137086

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid (CID 42652099) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid is COc1ccc2[nH]cc(C(C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c2c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The InChIKey is XQQWYWYFSJVSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-28-16-5-6-19-17(12-16)18(13-23-19)20(21(26)27)25-9-7-24(8-10-25)15-4-2-3-14(22)11-15/h2-6,11-13,20,23H,7-10H2,1H3,(H,26,27).
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid has a molecular weight of 399.88 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42652099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).