2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid

C21H22FN3O3 — CID 42652964

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1cccc2c(C(C(=O)O)N3CCN(c4ccc(F)cc4)CC3)c[nH]c12
InChIInChI=1S/C21H22FN3O3/c1-28-18-4-2-3-16-17(13-23-19(16)18)20(21(26)27)25-11-9-24(10-12-25)15-7-5-14(22)6-8-15/h2-8,13,20,23H,9-12H2,1H3,(H,26,27)
InChIKeyXLHRLFYMBHVYFU-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.26
Rot. Bonds5

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid

2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid (PubChem CID 42652964) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
PubChem CID42652964
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1cccc2c(C(C(=O)O)N3CCN(c4ccc(F)cc4)CC3)c[nH]c12
InChIInChI=1S/C21H22FN3O3/c1-28-18-4-2-3-16-17(13-23-19(16)18)20(21(26)27)25-11-9-24(10-12-25)15-7-5-14(22)6-8-15/h2-8,13,20,23H,9-12H2,1H3,(H,26,27)
InChIKeyXLHRLFYMBHVYFU-UHFFFAOYSA-N
XLogP3.26
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29136541
(2S)-2-(7-methoxy-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126918
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29137217
2-(7-methoxy-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 42651675
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29140317
(2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 39308962
(2R)-2-(2,3-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135183
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42535984
2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 72862528

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid (CID 42652964) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid is COc1cccc2c(C(C(=O)O)N3CCN(c4ccc(F)cc4)CC3)c[nH]c12.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The InChIKey is XLHRLFYMBHVYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-28-18-4-2-3-16-17(13-23-19(16)18)20(21(26)27)25-11-9-24(10-12-25)15-7-5-14(22)6-8-15/h2-8,13,20,23H,9-12H2,1H3,(H,26,27).
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid has a molecular weight of 383.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42652964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).