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

C23H26N4O4 — CID 51720080

IUPAC3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C23H26N4O4/c1-25-18-8-3-2-7-17(18)19(20(25)22(28)29)21(23(30)31)27-14-12-26(13-15-27)11-9-16-6-4-5-10-24-16/h2-8,10,21H,9,11-15H2,1H3,(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeyVMBOGOSWPKRASZ-NRFANRHFSA-N
MW422.49 g/mol
LogP2.26
Rot. Bonds7

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

3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid (PubChem CID 51720080) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
PubChem CID51720080
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C23H26N4O4/c1-25-18-8-3-2-7-17(18)19(20(25)22(28)29)21(23(30)31)27-14-12-26(13-15-27)11-9-16-6-4-5-10-24-16/h2-8,10,21H,9,11-15H2,1H3,(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeyVMBOGOSWPKRASZ-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-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
CID 51721136
3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid
CID 51721321
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 45491159
2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 55057978
1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 126458345
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
2-(1,2-dimethylindol-3-yl)-2-pyrrolidin-1-ylacetic acid
CID 82488583
2-(2-phenyl-1H-indol-3-yl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42653216
(2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 29111929
4-ethyl-1-(2-pyridin-2-ylethyl)piperidine-4-carboxylic acid
CID 55179316
2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]butanenitrile
CID 63339911
1-propan-2-yloxy-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 56723815

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid (CID 51720080) is 3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccccc21.
What is the InChIKey of 3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid?
The InChIKey is VMBOGOSWPKRASZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-25-18-8-3-2-7-17(18)19(20(25)22(28)29)21(23(30)31)27-14-12-26(13-15-27)11-9-16-6-4-5-10-24-16/h2-8,10,21H,9,11-15H2,1H3,(H,28,29)(H,30,31)/t21-/m0/s1.
What are the key properties of 3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid?
3-[(S)-carboxy-[4-(2-pyridin-2-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-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 51720080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).