2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid

C22H16N4O2 — CID 70686256

IUPAC2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2cncc(-n3ccc4ccccc43)n2)c2ccccc12
InChIInChI=1S/C22H16N4O2/c27-22(28)11-16-14-26(19-8-4-2-6-17(16)19)21-13-23-12-20(24-21)25-10-9-15-5-1-3-7-18(15)25/h1-10,12-14H,11H2,(H,27,28)
InChIKeyZDYCIJOYVRTEPT-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.99
Rot. Bonds4

About 2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid

2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid (PubChem CID 70686256) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid
PubChem CID70686256
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Name2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2cncc(-n3ccc4ccccc43)n2)c2ccccc12
InChIInChI=1S/C22H16N4O2/c27-22(28)11-16-14-26(19-8-4-2-6-17(16)19)21-13-23-12-20(24-21)25-10-9-15-5-1-3-7-18(15)25/h1-10,12-14H,11H2,(H,27,28)
InChIKeyZDYCIJOYVRTEPT-UHFFFAOYSA-N
XLogP3.99
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid (CID 70686256) is 2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid is O=C(O)Cc1cn(-c2cncc(-n3ccc4ccccc43)n2)c2ccccc12.
What is the InChIKey of 2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid?
The InChIKey is ZDYCIJOYVRTEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2/c27-22(28)11-16-14-26(19-8-4-2-6-17(16)19)21-13-23-12-20(24-21)25-10-9-15-5-1-3-7-18(15)25/h1-10,12-14H,11H2,(H,27,28).
What are the key properties of 2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid?
2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid has a molecular weight of 368.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-indol-1-ylpyrazin-2-yl)indol-3-yl]acetic acid is sourced from PubChem (CID 70686256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).