3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one

C23H31FN2O3 — CID 129115223

IUPAC3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
SMILESCOc1ccc2[nH]cc(C(C)CC(=O)N3C4CC(C)CC3CC(C)(O)C4)c2c1F
InChIInChI=1S/C23H31FN2O3/c1-13-7-15-10-23(3,28)11-16(8-13)26(15)20(27)9-14(2)17-12-25-18-5-6-19(29-4)22(24)21(17)18/h5-6,12-16,25,28H,7-11H2,1-4H3
InChIKeyKBVYYXRZYGAZBC-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.35
Rot. Bonds4

About 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one

3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one (PubChem CID 129115223) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
PubChem CID129115223
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
SMILESCOc1ccc2[nH]cc(C(C)CC(=O)N3C4CC(C)CC3CC(C)(O)C4)c2c1F
InChIInChI=1S/C23H31FN2O3/c1-13-7-15-10-23(3,28)11-16(8-13)26(15)20(27)9-14(2)17-12-25-18-5-6-19(29-4)22(24)21(17)18/h5-6,12-16,25,28H,7-11H2,1-4H3
InChIKeyKBVYYXRZYGAZBC-UHFFFAOYSA-N
XLogP4.35
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The IUPAC name of 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one (CID 129115223) is 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one.
What is the SMILES notation for 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The canonical SMILES for 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one is COc1ccc2[nH]cc(C(C)CC(=O)N3C4CC(C)CC3CC(C)(O)C4)c2c1F.
What is the InChIKey of 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The InChIKey is KBVYYXRZYGAZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-13-7-15-10-23(3,28)11-16(8-13)26(15)20(27)9-14(2)17-12-25-18-5-6-19(29-4)22(24)21(17)18/h5-6,12-16,25,28H,7-11H2,1-4H3.
What are the key properties of 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one?
3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one has a molecular weight of 402.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one is sourced from PubChem (CID 129115223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).