3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid

C22H24N4O4 — CID 45493804

IUPAC3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(Cc3ccccn3)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H24N4O4/c1-24-14-18(17-12-15(21(27)28)5-6-19(17)24)20(22(29)30)26-10-8-25(9-11-26)13-16-4-2-3-7-23-16/h2-7,12,14,20H,8-11,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyCABFWLVJSFKPGD-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.21
Rot. Bonds6

About 3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid

3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (PubChem CID 45493804) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
PubChem CID45493804
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(Cc3ccccn3)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H24N4O4/c1-24-14-18(17-12-15(21(27)28)5-6-19(17)24)20(22(29)30)26-10-8-25(9-11-26)13-16-4-2-3-7-23-16/h2-7,12,14,20H,8-11,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyCABFWLVJSFKPGD-UHFFFAOYSA-N
XLogP2.21
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719850
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid
CID 51717093
3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719081
3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51720881
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45493355
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 45492183
3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 51718260
3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
CID 51720295
(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

Frequently Asked Questions

What is the IUPAC name of 3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (CID 45493804) is 3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is Cn1cc(C(C(=O)O)N2CCN(Cc3ccccn3)CC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The InChIKey is CABFWLVJSFKPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-24-14-18(17-12-15(21(27)28)5-6-19(17)24)20(22(29)30)26-10-8-25(9-11-26)13-16-4-2-3-7-23-16/h2-7,12,14,20H,8-11,13H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 45493804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).