N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H36FN3O9 — CID 171671327

About N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671327) has the molecular formula C30H36FN3O9 and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671327
• Molecular Formula: C30H36FN3O9
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: COc1ccc2[nH]c(CN3CCC(NC(C)=O)(c4ccccc4F)CC3)c(C)c2c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H28FN3O2.C6H8O7/c1-16-19-14-18(30-3)8-9-22(19)26-23(16)15-28-12-10-24(11-13-28,27-17(2)29)20-6-4-5-7-21(20)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,14,26H,10-13,15H2,1-3H3,(H,27,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: MRPPCIUGVXLYHA-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 189.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671327) is N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1ccc2[nH]c(CN3CCC(NC(C)=O)(c4ccccc4F)CC3)c(C)c2c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is MRPPCIUGVXLYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2.C6H8O7/c1-16-19-14-18(30-3)8-9-22(19)26-23(16)15-28-12-10-24(11-13-28,27-17(2)29)20-6-4-5-7-21(20)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,14,26H,10-13,15H2,1-3H3,(H,27,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 601.63 g/mol, XLogP of 3.00, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).