2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid

C23H22FN3O5 — CID 42651433

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2cc(F)ccc12)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C23H22FN3O5/c24-14-5-6-15-16(12-25-17(15)11-14)21(23(29)30)26-7-9-27(10-8-26)22(28)20-13-31-18-3-1-2-4-19(18)32-20/h1-6,11-12,20-21,25H,7-10,13H2,(H,29,30)
InChIKeyIZKLCXFMNSMAPW-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.42
Rot. Bonds4

About 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid

2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid (PubChem CID 42651433) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
PubChem CID42651433
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2cc(F)ccc12)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C23H22FN3O5/c24-14-5-6-15-16(12-25-17(15)11-14)21(23(29)30)26-7-9-27(10-8-26)22(28)20-13-31-18-3-1-2-4-19(18)32-20/h1-6,11-12,20-21,25H,7-10,13H2,(H,29,30)
InChIKeyIZKLCXFMNSMAPW-UHFFFAOYSA-N
XLogP2.42
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid (CID 42651433) is 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid is O=C(O)C(c1c[nH]c2cc(F)ccc12)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The InChIKey is IZKLCXFMNSMAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5/c24-14-5-6-15-16(12-25-17(15)11-14)21(23(29)30)26-7-9-27(10-8-26)22(28)20-13-31-18-3-1-2-4-19(18)32-20/h1-6,11-12,20-21,25H,7-10,13H2,(H,29,30).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid has a molecular weight of 439.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42651433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).