(2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid

C20H27N3O6 — CID 51719663

IUPAC(2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)Cn1cc([C@H](C(=O)O)N2CCN(CCOCCO)CC2)c2ccccc21
InChIInChI=1S/C20H27N3O6/c24-10-12-29-11-9-21-5-7-22(8-6-21)19(20(27)28)16-13-23(14-18(25)26)17-4-2-1-3-15(16)17/h1-4,13,19,24H,5-12,14H2,(H,25,26)(H,27,28)/t19-/m1/s1
InChIKeyZMLAIETVUUZKIF-LJQANCHMSA-N
MW405.45 g/mol
LogP0.48
Rot. Bonds10

About (2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid

(2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid (PubChem CID 51719663) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid
PubChem CID51719663
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name(2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)Cn1cc([C@H](C(=O)O)N2CCN(CCOCCO)CC2)c2ccccc21
InChIInChI=1S/C20H27N3O6/c24-10-12-29-11-9-21-5-7-22(8-6-21)19(20(27)28)16-13-23(14-18(25)26)17-4-2-1-3-15(16)17/h1-4,13,19,24H,5-12,14H2,(H,25,26)(H,27,28)/t19-/m1/s1
InChIKeyZMLAIETVUUZKIF-LJQANCHMSA-N
XLogP0.48
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]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)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45493430
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 45491159
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
CID 51721039
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 51717794
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
(2S)-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39339668
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
CID 51718305
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45493355
2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19438545
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45494588
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 (2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid (CID 51719663) is (2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid is O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(CCOCCO)CC2)c2ccccc21.
What is the InChIKey of (2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid?
The InChIKey is ZMLAIETVUUZKIF-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27N3O6/c24-10-12-29-11-9-21-5-7-22(8-6-21)19(20(27)28)16-13-23(14-18(25)26)17-4-2-1-3-15(16)17/h1-4,13,19,24H,5-12,14H2,(H,25,26)(H,27,28)/t19-/m1/s1.
What are the key properties of (2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid?
(2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid has a molecular weight of 405.45 g/mol, XLogP of 0.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 51719663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).