(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

C22H23FN4O4 — CID 51717285

IUPAC(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2ccc(F)cc21
InChIInChI=1S/C22H23FN4O4/c23-15-4-5-17-18(13-27(14-20(28)29)19(17)11-15)21(22(30)31)26-9-7-25(8-10-26)12-16-3-1-2-6-24-16/h1-6,11,13,21H,7-10,12,14H2,(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeySLYBPTRMKSFDHF-NRFANRHFSA-N
MW426.45 g/mol
LogP2.20
Rot. Bonds7

About (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 51717285) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID51717285
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2ccc(F)cc21
InChIInChI=1S/C22H23FN4O4/c23-15-4-5-17-18(13-27(14-20(28)29)19(17)11-15)21(22(30)31)26-9-7-25(8-10-26)12-16-3-1-2-6-24-16/h1-6,11,13,21H,7-10,12,14H2,(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeySLYBPTRMKSFDHF-NRFANRHFSA-N
XLogP2.20
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-ylpiperazin-1-yl)acetic acid
CID 51974359
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45493355
(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
CID 51721142
1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid
CID 51717093
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45491365
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 45491159
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45496088
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 51720558
(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
CID 51720443
3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45493804
3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid (CID 51717285) is (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid is O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2ccc(F)cc21.
What is the InChIKey of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is SLYBPTRMKSFDHF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23FN4O4/c23-15-4-5-17-18(13-27(14-20(28)29)19(17)11-15)21(22(30)31)26-9-7-25(8-10-26)12-16-3-1-2-6-24-16/h1-6,11,13,21H,7-10,12,14H2,(H,28,29)(H,30,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 426.45 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 51717285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).