(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

C20H21BrN4O2 — CID 29128305

IUPAC(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C20H21BrN4O2/c21-15-3-4-18-16(10-15)17(12-23-18)19(20(26)27)25-8-6-24(7-9-25)13-14-2-1-5-22-11-14/h1-5,10-12,19,23H,6-9,13H2,(H,26,27)/t19-/m1/s1
InChIKeyGIGYWLACKIARPX-LJQANCHMSA-N
MW429.32 g/mol
LogP3.27
Rot. Bonds5

About (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 29128305) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID29128305
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C20H21BrN4O2/c21-15-3-4-18-16(10-15)17(12-23-18)19(20(26)27)25-8-6-24(7-9-25)13-14-2-1-5-22-11-14/h1-5,10-12,19,23H,6-9,13H2,(H,26,27)/t19-/m1/s1
InChIKeyGIGYWLACKIARPX-LJQANCHMSA-N
XLogP3.27
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(5-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29134812
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128823
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 39047640
(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 29134133
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 51721861
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid
CID 29136472
1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
CID 29131448
2-(6-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 42651908
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid (CID 29128305) is (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid is O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is GIGYWLACKIARPX-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c21-15-3-4-18-16(10-15)17(12-23-18)19(20(26)27)25-8-6-24(7-9-25)13-14-2-1-5-22-11-14/h1-5,10-12,19,23H,6-9,13H2,(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 429.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 29128305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).