6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

C29H34FN3O — CID 25012822

About 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (PubChem CID 25012822) has the molecular formula C29H34FN3O and a molecular weight of 459.61 g/mol. Its IUPAC name is 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.

Molecular Properties

• Compound Name: 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
• PubChem CID: 25012822
• Molecular Formula: C29H34FN3O
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.27
• IUPAC Name: 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
• SMILES: CC1(C)CC(=O)N2CCc3cc(CCCN4CCC(c5c[nH]c6ccc(F)cc56)CC4)cc1c32
• InChI: InChI=1S/C29H34FN3O/c1-29(2)17-27(34)33-13-9-21-14-19(15-25(29)28(21)33)4-3-10-32-11-7-20(8-12-32)24-18-31-26-6-5-22(30)16-23(24)26/h5-6,14-16,18,20,31H,3-4,7-13,17H2,1-2H3
• InChIKey: RQUFVWFCZYUIMM-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?

The IUPAC name of 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (CID 25012822) is 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.

What is the SMILES notation for 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?

The canonical SMILES for 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is CC1(C)CC(=O)N2CCc3cc(CCCN4CCC(c5c[nH]c6ccc(F)cc56)CC4)cc1c32.

What is the InChIKey of 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?

The InChIKey is RQUFVWFCZYUIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O/c1-29(2)17-27(34)33-13-9-21-14-19(15-25(29)28(21)33)4-3-10-32-11-7-20(8-12-32)24-18-31-26-6-5-22(30)16-23(24)26/h5-6,14-16,18,20,31H,3-4,7-13,17H2,1-2H3.

What are the key properties of 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?

6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one has a molecular weight of 459.61 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is sourced from PubChem (CID 25012822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).