2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

C23H26N4O5 — CID 45493355

IUPAC2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCN(Cc3ccccn3)CC1)cn2CC(=O)O
InChIInChI=1S/C23H26N4O5/c1-32-17-5-6-20-18(12-17)19(14-27(20)15-21(28)29)22(23(30)31)26-10-8-25(9-11-26)13-16-4-2-3-7-24-16/h2-7,12,14,22H,8-11,13,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyPEGUREJYQVOTKD-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.07
Rot. Bonds8

About 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 45493355) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID45493355
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCN(Cc3ccccn3)CC1)cn2CC(=O)O
InChIInChI=1S/C23H26N4O5/c1-32-17-5-6-20-18(12-17)19(14-27(20)15-21(28)29)22(23(30)31)26-10-8-25(9-11-26)13-16-4-2-3-7-24-16/h2-7,12,14,22H,8-11,13,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyPEGUREJYQVOTKD-UHFFFAOYSA-N
XLogP2.07
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid with MolForge

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Related Compounds

2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
CID 45495495
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
CID 51721496
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
CID 51718305
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)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45495662
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45494588
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 45491159
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
3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid
CID 51717574
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)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid (CID 45493355) is 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid is COc1ccc2c(c1)c(C(C(=O)O)N1CCN(Cc3ccccn3)CC1)cn2CC(=O)O.
What is the InChIKey of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is PEGUREJYQVOTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-32-17-5-6-20-18(12-17)19(14-27(20)15-21(28)29)22(23(30)31)26-10-8-25(9-11-26)13-16-4-2-3-7-24-16/h2-7,12,14,22H,8-11,13,15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 438.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 45493355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).