(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid

C21H22FN3O2 — CID 29112289

IUPAC(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22FN3O2/c22-16-6-7-17-18(13-23-19(17)12-16)20(21(26)27)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12-13,20,23H,8-11,14H2,(H,26,27)/t20-/m1/s1
InChIKeyPUKGAETURTZSPL-HXUWFJFHSA-N
MW367.42 g/mol
LogP3.25
Rot. Bonds5

About (2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid

(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid (PubChem CID 29112289) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
PubChem CID29112289
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22FN3O2/c22-16-6-7-17-18(13-23-19(17)12-16)20(21(26)27)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12-13,20,23H,8-11,14H2,(H,26,27)/t20-/m1/s1
InChIKeyPUKGAETURTZSPL-HXUWFJFHSA-N
XLogP3.25
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42652263
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128823
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
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
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 39340993
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 39047640
(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-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42581936
2-(6-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 42651908
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid (CID 29112289) is (2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid is O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The InChIKey is PUKGAETURTZSPL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-16-6-7-17-18(13-23-19(17)12-16)20(21(26)27)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12-13,20,23H,8-11,14H2,(H,26,27)/t20-/m1/s1.
What are the key properties of (2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid has a molecular weight of 367.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29112289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).