5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole

C19H23FN4 — CID 77088430

IUPAC5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole
SMILESCn1c(CN2CCC(Cn3ccnc3)CC2)cc2cc(F)ccc21
InChIInChI=1S/C19H23FN4/c1-22-18(11-16-10-17(20)2-3-19(16)22)13-23-7-4-15(5-8-23)12-24-9-6-21-14-24/h2-3,6,9-11,14-15H,4-5,7-8,12-13H2,1H3
InChIKeyXECYTKZAKKDXPB-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.43
Rot. Bonds4

About 5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole

5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole (PubChem CID 77088430) has the molecular formula C19H23FN4 and a molecular weight of 326.42 g/mol. Its IUPAC name is 5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole.

Molecular Properties

Compound Name5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole
PubChem CID77088430
Molecular FormulaC19H23FN4
Molecular Weight326.42 g/mol
Exact Mass326.19
IUPAC Name5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole
SMILESCn1c(CN2CCC(Cn3ccnc3)CC2)cc2cc(F)ccc21
InChIInChI=1S/C19H23FN4/c1-22-18(11-16-10-17(20)2-3-19(16)22)13-23-7-4-15(5-8-23)12-24-9-6-21-14-24/h2-3,6,9-11,14-15H,4-5,7-8,12-13H2,1H3
InChIKeyXECYTKZAKKDXPB-UHFFFAOYSA-N
XLogP3.43
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole?
The IUPAC name of 5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole (CID 77088430) is 5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole.
What is the SMILES notation for 5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole?
The canonical SMILES for 5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole is Cn1c(CN2CCC(Cn3ccnc3)CC2)cc2cc(F)ccc21.
What is the InChIKey of 5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole?
The InChIKey is XECYTKZAKKDXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4/c1-22-18(11-16-10-17(20)2-3-19(16)22)13-23-7-4-15(5-8-23)12-24-9-6-21-14-24/h2-3,6,9-11,14-15H,4-5,7-8,12-13H2,1H3.
What are the key properties of 5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole?
5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole has a molecular weight of 326.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-1-methylindole is sourced from PubChem (CID 77088430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).