(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid

C22H23N3O4 — CID 51721039

IUPAC(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
SMILESO=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C22H23N3O4/c26-20(27)15-25-14-18(17-8-4-5-9-19(17)25)21(22(28)29)24-12-10-23(11-13-24)16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2,(H,26,27)(H,28,29)/t21-/m0/s1
InChIKeyXACDJJJZONNMEW-NRFANRHFSA-N
MW393.44 g/mol
LogP2.67
Rot. Bonds6

About (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid

(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid (PubChem CID 51721039) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
PubChem CID51721039
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
SMILESO=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C22H23N3O4/c26-20(27)15-25-14-18(17-8-4-5-9-19(17)25)21(22(28)29)24-12-10-23(11-13-24)16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2,(H,26,27)(H,28,29)/t21-/m0/s1
InChIKeyXACDJJJZONNMEW-NRFANRHFSA-N
XLogP2.67
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45493430
(2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid
CID 51719663
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 45491159
2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 45495694
(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
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 51974359
(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51719698
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)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
CID 51721142
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45491365
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
CID 51718305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid?
The IUPAC name of (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid (CID 51721039) is (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid?
The canonical SMILES for (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid is O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid?
The InChIKey is XACDJJJZONNMEW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-20(27)15-25-14-18(17-8-4-5-9-19(17)25)21(22(28)29)24-12-10-23(11-13-24)16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2,(H,26,27)(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid?
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid has a molecular weight of 393.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 51721039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).