3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione

C14H14FN3O2 — CID 162655603

IUPAC3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(Cc2cc3ccc(F)cc3[nH]2)NC1=O
InChIInChI=1S/C14H14FN3O2/c1-7-13(19)18-12(14(20)16-7)6-10-4-8-2-3-9(15)5-11(8)17-10/h2-5,7,12,17H,6H2,1H3,(H,16,20)(H,18,19)
InChIKeySMGBFYIQQHPVFY-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.85
Rot. Bonds2

About 3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione

3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione (PubChem CID 162655603) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione
PubChem CID162655603
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(Cc2cc3ccc(F)cc3[nH]2)NC1=O
InChIInChI=1S/C14H14FN3O2/c1-7-13(19)18-12(14(20)16-7)6-10-4-8-2-3-9(15)5-11(8)17-10/h2-5,7,12,17H,6H2,1H3,(H,16,20)(H,18,19)
InChIKeySMGBFYIQQHPVFY-UHFFFAOYSA-N
XLogP0.85
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione?
The IUPAC name of 3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione (CID 162655603) is 3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione?
The canonical SMILES for 3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione is CC1NC(=O)C(Cc2cc3ccc(F)cc3[nH]2)NC1=O.
What is the InChIKey of 3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione?
The InChIKey is SMGBFYIQQHPVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-7-13(19)18-12(14(20)16-7)6-10-4-8-2-3-9(15)5-11(8)17-10/h2-5,7,12,17H,6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione?
3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione has a molecular weight of 275.28 g/mol, XLogP of 0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 162655603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).