imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane

C24H31N3O2S — CID 138595821

About imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane

imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane (PubChem CID 138595821) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane
• PubChem CID: 138595821
• Molecular Formula: C24H31N3O2S
• Molecular Weight: 425.60 g/mol
• Exact Mass: 425.21
• IUPAC Name: imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane
• SMILES: [H]N=S(C)(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1
• InChI: InChI=1S/C24H31N3O2S/c1-16-10-12-27(22(13-16)18-5-7-19(8-6-18)30(4,25)28)15-21-20-9-11-26-24(20)17(2)14-23(21)29-3/h5-9,11,14,16,22,25-26H,10,12-13,15H2,1-4H3
• InChIKey: NJRAAMZBXVDEOK-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 69.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane?

The IUPAC name of imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane (CID 138595821) is imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane.

What is the SMILES notation for imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane?

The canonical SMILES for imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1.

What is the InChIKey of imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane?

The InChIKey is NJRAAMZBXVDEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-16-10-12-27(22(13-16)18-5-7-19(8-6-18)30(4,25)28)15-21-20-9-11-26-24(20)17(2)14-23(21)29-3/h5-9,11,14,16,22,25-26H,10,12-13,15H2,1-4H3.

What are the key properties of imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane?

imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane has a molecular weight of 425.60 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 138595821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).