(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate

C31H31F3N4O4 — CID 87835699

About (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate

(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate (PubChem CID 87835699) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate
• PubChem CID: 87835699
• Molecular Formula: C31H31F3N4O4
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.23
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate
• SMILES: Cc1cnc(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)OC(=O)C(F)(F)F)cc32)[nH]1
• InChI: InChI=1S/C31H31F3N4O4/c1-19-16-35-25(36-19)17-37(2)26(39)18-38-24-15-22(29(40)42-30(41)31(32,33)34)13-14-23(24)27(20-9-5-3-6-10-20)28(38)21-11-7-4-8-12-21/h4,7-8,11-16,20H,3,5-6,9-10,17-18H2,1-2H3,(H,35,36)
• InChIKey: SLOAEKZZUBXEAU-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 97.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate (CID 87835699) is (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate is Cc1cnc(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)OC(=O)C(F)(F)F)cc32)[nH]1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate?

The InChIKey is SLOAEKZZUBXEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c1-19-16-35-25(36-19)17-37(2)26(39)18-38-24-15-22(29(40)42-30(41)31(32,33)34)13-14-23(24)27(20-9-5-3-6-10-20)28(38)21-11-7-4-8-12-21/h4,7-8,11-16,20H,3,5-6,9-10,17-18H2,1-2H3,(H,35,36).

What are the key properties of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate?

(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate has a molecular weight of 580.61 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate is sourced from PubChem (CID 87835699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).