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

C21H22FN3O2 — CID 42535984

IUPAC(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
SMILESCc1[nH]c2ccccc2c1[C@@H](C(=O)O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O2/c1-14-19(17-4-2-3-5-18(17)23-14)20(21(26)27)25-12-10-24(11-13-25)16-8-6-15(22)7-9-16/h2-9,20,23H,10-13H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyGNCMVLXWNJGCCS-FQEVSTJZSA-N
MW367.42 g/mol
LogP3.56
Rot. Bonds4

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

(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid (PubChem CID 42535984) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
PubChem CID42535984
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
SMILESCc1[nH]c2ccccc2c1[C@@H](C(=O)O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O2/c1-14-19(17-4-2-3-5-18(17)23-14)20(21(26)27)25-12-10-24(11-13-25)16-8-6-15(22)7-9-16/h2-9,20,23H,10-13H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyGNCMVLXWNJGCCS-FQEVSTJZSA-N
XLogP3.56
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 41473821
3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 5182882
2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 42651553
(2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 29132189
3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole
CID 4163029
2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 42650021
2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42649468
2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 17079114
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
(2R)-1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 8688287
(2R)-2-(2,3-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135183
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42651642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid?
The IUPAC name of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid (CID 42535984) is (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid is Cc1[nH]c2ccccc2c1[C@@H](C(=O)O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid?
The InChIKey is GNCMVLXWNJGCCS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14-19(17-4-2-3-5-18(17)23-14)20(21(26)27)25-12-10-24(11-13-25)16-8-6-15(22)7-9-16/h2-9,20,23H,10-13H2,1H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid?
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid has a molecular weight of 367.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42535984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).