(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid

C20H19F2N3O2 — CID 29128233

IUPAC(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19F2N3O2/c21-13-1-4-15(5-2-13)24-7-9-25(10-8-24)19(20(26)27)17-12-23-18-11-14(22)3-6-16(17)18/h1-6,11-12,19,23H,7-10H2,(H,26,27)/t19-/m1/s1
InChIKeyMZLLYSRHCHLEOC-LJQANCHMSA-N
MW371.39 g/mol
LogP3.39
Rot. Bonds4

About (2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid

(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid (PubChem CID 29128233) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is (2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
PubChem CID29128233
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19F2N3O2/c21-13-1-4-15(5-2-13)24-7-9-25(10-8-24)19(20(26)27)17-12-23-18-11-14(22)3-6-16(17)18/h1-6,11-12,19,23H,7-10H2,(H,26,27)/t19-/m1/s1
InChIKeyMZLLYSRHCHLEOC-LJQANCHMSA-N
XLogP3.39
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(6-fluoro-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126778
2-(6-fluoro-1H-indol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 42652475
(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 29112289
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42581936
(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 39340993
(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 29128088
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128823
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42652263
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 42652964
3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45493194
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid
CID 42654987

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid (CID 29128233) is (2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid is O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid?
The InChIKey is MZLLYSRHCHLEOC-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c21-13-1-4-15(5-2-13)24-7-9-25(10-8-24)19(20(26)27)17-12-23-18-11-14(22)3-6-16(17)18/h1-6,11-12,19,23H,7-10H2,(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid?
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 29128233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).