2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid

C21H21BrN4O4 — CID 45495694

IUPAC2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
SMILESO=C(O)Cn1cc(C(C(=O)O)N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21
InChIInChI=1S/C21H21BrN4O4/c22-14-4-5-17-15(11-14)16(12-26(17)13-19(27)28)20(21(29)30)25-9-7-24(8-10-25)18-3-1-2-6-23-18/h1-6,11-12,20H,7-10,13H2,(H,27,28)(H,29,30)
InChIKeyVYVMWSZVOMXKGN-UHFFFAOYSA-N
MW473.33 g/mol
LogP2.83
Rot. Bonds6

About 2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid

2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid (PubChem CID 45495694) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is 2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
PubChem CID45495694
Molecular FormulaC21H21BrN4O4
Molecular Weight473.33 g/mol
Exact Mass472.07
IUPAC Name2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
SMILESO=C(O)Cn1cc(C(C(=O)O)N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21
InChIInChI=1S/C21H21BrN4O4/c22-14-4-5-17-15(11-14)16(12-26(17)13-19(27)28)20(21(29)30)25-9-7-24(8-10-25)18-3-1-2-6-23-18/h1-6,11-12,20H,7-10,13H2,(H,27,28)(H,29,30)
InChIKeyVYVMWSZVOMXKGN-UHFFFAOYSA-N
XLogP2.83
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 51974359
(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51719698
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
CID 51721039
3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
CID 45491824
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45495662
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45493355
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 45491159
(2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51718561
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45491365
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51717285
2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45494040
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
CID 45495495

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid (CID 45495694) is 2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid is O=C(O)Cn1cc(C(C(=O)O)N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
The InChIKey is VYVMWSZVOMXKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c22-14-4-5-17-15(11-14)16(12-26(17)13-19(27)28)20(21(29)30)25-9-7-24(8-10-25)18-3-1-2-6-23-18/h1-6,11-12,20H,7-10,13H2,(H,27,28)(H,29,30).
What are the key properties of 2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid has a molecular weight of 473.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 45495694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).