2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid

C23H26N4O4 — CID 45491159

IUPAC2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C23H26N4O4/c28-21(29)16-27-15-19(18-6-1-2-7-20(18)27)22(23(30)31)26-13-11-25(12-14-26)10-8-17-5-3-4-9-24-17/h1-7,9,15,22H,8,10-14,16H2,(H,28,29)(H,30,31)
InChIKeyINUSZXOHIDHFFG-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.11
Rot. Bonds8

About 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid

2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid (PubChem CID 45491159) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
PubChem CID45491159
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C23H26N4O4/c28-21(29)16-27-15-19(18-6-1-2-7-20(18)27)22(23(30)31)26-13-11-25(12-14-26)10-8-17-5-3-4-9-24-17/h1-7,9,15,22H,8,10-14,16H2,(H,28,29)(H,30,31)
InChIKeyINUSZXOHIDHFFG-UHFFFAOYSA-N
XLogP2.11
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid
CID 51719663
2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45494040
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51717285
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45493430
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45493355
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
CID 51721039
3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
CID 51720080
2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 55057978
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 51717794
2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 45495694
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 51974359
1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid
CID 51717093

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid (CID 45491159) is 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid is O=C(O)Cn1cc(C(C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccccc21.
What is the InChIKey of 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid?
The InChIKey is INUSZXOHIDHFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c28-21(29)16-27-15-19(18-6-1-2-7-20(18)27)22(23(30)31)26-13-11-25(12-14-26)10-8-17-5-3-4-9-24-17/h1-7,9,15,22H,8,10-14,16H2,(H,28,29)(H,30,31).
What are the key properties of 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid?
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid has a molecular weight of 422.49 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 45491159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).