3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C26H26FN3O2S — CID 15646689

IUPAC3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C26H26FN3O2S/c27-21-7-8-23-22(16-21)20(17-28-23)15-18-9-11-29(12-10-18)13-14-30-24-5-1-3-19-4-2-6-25(26(19)24)33(30,31)32/h1-8,16-18,28H,9-15H2
InChIKeyAEXVRZSWDPHQBS-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.92
Rot. Bonds5

About 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 15646689) has the molecular formula C26H26FN3O2S and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID15646689
Molecular FormulaC26H26FN3O2S
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC Name3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C26H26FN3O2S/c27-21-7-8-23-22(16-21)20(17-28-23)15-18-9-11-29(12-10-18)13-14-30-24-5-1-3-19-4-2-6-25(26(19)24)33(30,31)32/h1-8,16-18,28H,9-15H2
InChIKeyAEXVRZSWDPHQBS-UHFFFAOYSA-N
XLogP4.92
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 15646689) is 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is AEXVRZSWDPHQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2S/c27-21-7-8-23-22(16-21)20(17-28-23)15-18-9-11-29(12-10-18)13-14-30-24-5-1-3-19-4-2-6-25(26(19)24)33(30,31)32/h1-8,16-18,28H,9-15H2.
What are the key properties of 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 463.58 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 15646689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).