3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid

C23H26N4O4 — CID 51721136

IUPAC3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2ccccc21
InChIInChI=1S/C23H26N4O4/c1-25-18-5-3-2-4-17(18)19(20(25)22(28)29)21(23(30)31)27-14-12-26(13-15-27)11-8-16-6-9-24-10-7-16/h2-7,9-10,21H,8,11-15H2,1H3,(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeyGBBLYCZLVRJNRJ-NRFANRHFSA-N
MW422.49 g/mol
LogP2.26
Rot. Bonds7

About 3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid

3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid (PubChem CID 51721136) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
PubChem CID51721136
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2ccccc21
InChIInChI=1S/C23H26N4O4/c1-25-18-5-3-2-4-17(18)19(20(25)22(28)29)21(23(30)31)27-14-12-26(13-15-27)11-8-16-6-9-24-10-7-16/h2-7,9-10,21H,8,11-15H2,1H3,(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeyGBBLYCZLVRJNRJ-NRFANRHFSA-N
XLogP2.26
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
CID 51720080
3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid
CID 51721321
2-(1,2-dimethylindol-3-yl)-2-pyrrolidin-1-ylacetic acid
CID 82488583
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid
CID 39033906
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
N,1,3-trimethyl-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
CID 113204375
3-methyl-1-(2-pyridin-4-ylethyl)piperidine-3-carboxylic acid
CID 63136416
3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid
CID 3051717
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 45491159
4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 51720723
(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 47035127
N-[(2R)-3-methyl-1-oxo-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]butan-2-yl]-2,2-diphenylacetamide
CID 97263096

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid (CID 51721136) is 3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2ccccc21.
What is the InChIKey of 3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid?
The InChIKey is GBBLYCZLVRJNRJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-25-18-5-3-2-4-17(18)19(20(25)22(28)29)21(23(30)31)27-14-12-26(13-15-27)11-8-16-6-9-24-10-7-16/h2-7,9-10,21H,8,11-15H2,1H3,(H,28,29)(H,30,31)/t21-/m0/s1.
What are the key properties of 3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid?
3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 51721136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).