[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid

C48H62N4O6P2 — CID 158525142

About [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid

[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid (PubChem CID 158525142) has the molecular formula C48H62N4O6P2 and a molecular weight of 852.99 g/mol. Its IUPAC name is [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid
• PubChem CID: 158525142
• Molecular Formula: C48H62N4O6P2
• Molecular Weight: 852.99 g/mol
• Exact Mass: 852.41
• IUPAC Name: [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC(C)CC1c1ccc(P(C)(=O)O)cc1.COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](C)C[C@H]1c1ccc(P(C)(=O)O)cc1
• InChI: InChI=1S/2C24H31N2O3P/c2*1-16-10-12-26(22(13-16)18-5-7-19(8-6-18)30(4,27)28)15-21-20-9-11-25-24(20)17(2)14-23(21)29-3/h2*5-9,11,14,16,22,25H,10,12-13,15H2,1-4H3,(H,27,28)/t16-,22+;/m1./s1
• InChIKey: HMRUELLMRKZICV-DHIMAAOOSA-N
• XLogP: 9.97
• TPSA: 131.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.99
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid?

The IUPAC name of [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid (CID 158525142) is [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid.

What is the SMILES notation for [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid?

The canonical SMILES for [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC(C)CC1c1ccc(P(C)(=O)O)cc1.COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](C)C[C@H]1c1ccc(P(C)(=O)O)cc1.

What is the InChIKey of [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid?

The InChIKey is HMRUELLMRKZICV-DHIMAAOOSA-N. The full InChI is InChI=1S/2C24H31N2O3P/c2*1-16-10-12-26(22(13-16)18-5-7-19(8-6-18)30(4,27)28)15-21-20-9-11-25-24(20)17(2)14-23(21)29-3/h2*5-9,11,14,16,22,25H,10,12-13,15H2,1-4H3,(H,27,28)/t16-,22+;/m1./s1.

What are the key properties of [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid?

[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid has a molecular weight of 852.99 g/mol, XLogP of 9.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid is sourced from PubChem (CID 158525142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).