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3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one

C23H29FN2O2 — CID 71696079

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one
SMILESCC(C)C(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C23H29FN2O2/c1-13(2)17(18-12-25-20-5-3-4-19(24)22(18)20)8-21(27)26-15-6-14-7-16(26)11-23(28,9-14)10-15/h3-5,12-17,25,28H,6-11H2,1-2H3
InChIKeyFUOREDNDEQLPQV-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.34
Rot. Bonds4

About 3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one

3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one (PubChem CID 71696079) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one
PubChem CID71696079
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one
SMILESCC(C)C(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C23H29FN2O2/c1-13(2)17(18-12-25-20-5-3-4-19(24)22(18)20)8-21(27)26-15-6-14-7-16(26)11-23(28,9-14)10-15/h3-5,12-17,25,28H,6-11H2,1-2H3
InChIKeyFUOREDNDEQLPQV-UHFFFAOYSA-N
XLogP4.34
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one?
The IUPAC name of 3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one (CID 71696079) is 3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one.
What is the SMILES notation for 3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one?
The canonical SMILES for 3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one is CC(C)C(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one?
The InChIKey is FUOREDNDEQLPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-13(2)17(18-12-25-20-5-3-4-19(24)22(18)20)8-21(27)26-15-6-14-7-16(26)11-23(28,9-14)10-15/h3-5,12-17,25,28H,6-11H2,1-2H3.
What are the key properties of 3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one?
3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one has a molecular weight of 384.50 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methylpentan-1-one is sourced from PubChem (CID 71696079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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