3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid

C29H35F3N4O4 — CID 22134989

About 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid

3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 22134989) has the molecular formula C29H35F3N4O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22134989
• Molecular Formula: C29H35F3N4O4
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.26
• IUPAC Name: 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1c[nH]c2cc(C(=O)N(CC(=O)NCC3CCN(C(C)C)CC3)c3ccccc3)ccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N4O2.C2HF3O2/c1-19(2)30-13-11-21(12-14-30)17-29-26(32)18-31(23-7-5-4-6-8-23)27(33)22-9-10-24-20(3)16-28-25(24)15-22;3-2(4,5)1(6)7/h4-10,15-16,19,21,28H,11-14,17-18H2,1-3H3,(H,29,32);(H,6,7)
• InChIKey: UXSRUCPREXMEPL-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 105.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid (CID 22134989) is 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1c[nH]c2cc(C(=O)N(CC(=O)NCC3CCN(C(C)C)CC3)c3ccccc3)ccc12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is UXSRUCPREXMEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2.C2HF3O2/c1-19(2)30-13-11-21(12-14-30)17-29-26(32)18-31(23-7-5-4-6-8-23)27(33)22-9-10-24-20(3)16-28-25(24)15-22;3-2(4,5)1(6)7/h4-10,15-16,19,21,28H,11-14,17-18H2,1-3H3,(H,29,32);(H,6,7).

What are the key properties of 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?

3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.62 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22134989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).