2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid

C18H19N5O2 — CID 42653100

IUPAC2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2ccccc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H19N5O2/c24-17(25)16(14-12-21-15-5-2-1-4-13(14)15)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7,12,16,21H,8-11H2,(H,24,25)
InChIKeyJLXAXHQOCKPLCR-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.91
Rot. Bonds4

About 2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid

2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid (PubChem CID 42653100) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
PubChem CID42653100
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2ccccc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H19N5O2/c24-17(25)16(14-12-21-15-5-2-1-4-13(14)15)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7,12,16,21H,8-11H2,(H,24,25)
InChIKeyJLXAXHQOCKPLCR-UHFFFAOYSA-N
XLogP1.91
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid (CID 42653100) is 2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid is O=C(O)C(c1c[nH]c2ccccc12)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
The InChIKey is JLXAXHQOCKPLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c24-17(25)16(14-12-21-15-5-2-1-4-13(14)15)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7,12,16,21H,8-11H2,(H,24,25).
What are the key properties of 2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid has a molecular weight of 337.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 42653100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).