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

C25H24BrN3O2 — CID 29134133

IUPAC(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H24BrN3O2/c26-19-8-9-23-21(14-19)22(15-27-23)24(25(30)31)29-12-10-28(11-13-29)16-18-6-3-5-17-4-1-2-7-20(17)18/h1-9,14-15,24,27H,10-13,16H2,(H,30,31)/t24-/m0/s1
InChIKeyQGEJSCIFNKCLFP-DEOSSOPVSA-N
MW478.39 g/mol
LogP5.03
Rot. Bonds5

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

(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 29134133) has the molecular formula C25H24BrN3O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID29134133
Molecular FormulaC25H24BrN3O2
Molecular Weight478.39 g/mol
Exact Mass477.11
IUPAC Name(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H24BrN3O2/c26-19-8-9-23-21(14-19)22(15-27-23)24(25(30)31)29-12-10-28(11-13-29)16-18-6-3-5-17-4-1-2-7-20(17)18/h1-9,14-15,24,27H,10-13,16H2,(H,30,31)/t24-/m0/s1
InChIKeyQGEJSCIFNKCLFP-DEOSSOPVSA-N
XLogP5.03
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 42651908
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128305
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid
CID 29136472
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
CID 29131448
(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
CID 29112262
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 29112432
2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid
CID 42652049
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid
CID 42652496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid (CID 29134133) is (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid is O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is QGEJSCIFNKCLFP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24BrN3O2/c26-19-8-9-23-21(14-19)22(15-27-23)24(25(30)31)29-12-10-28(11-13-29)16-18-6-3-5-17-4-1-2-7-20(17)18/h1-9,14-15,24,27H,10-13,16H2,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid?
(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 478.39 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 29134133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).