2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate

C31H36F4N4O3 — CID 142593082

About 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate

2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate (PubChem CID 142593082) has the molecular formula C31H36F4N4O3 and a molecular weight of 588.65 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate
• PubChem CID: 142593082
• Molecular Formula: C31H36F4N4O3
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.27
• IUPAC Name: 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate
• SMILES: Cc1cc(F)ccc1CNc1cc(C(=O)N2CCN(CC(=O)OCC(F)(F)F)CC2)cc2c(C)c(C)n(CC3CC3)c12
• InChI: InChI=1S/C31H36F4N4O3/c1-19-12-25(32)7-6-23(19)15-36-27-14-24(13-26-20(2)21(3)39(29(26)27)16-22-4-5-22)30(41)38-10-8-37(9-11-38)17-28(40)42-18-31(33,34)35/h6-7,12-14,22,36H,4-5,8-11,15-18H2,1-3H3
• InChIKey: VTTKEGFYBKVFLX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate?

The IUPAC name of 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate (CID 142593082) is 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate.

What is the SMILES notation for 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate?

The canonical SMILES for 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate is Cc1cc(F)ccc1CNc1cc(C(=O)N2CCN(CC(=O)OCC(F)(F)F)CC2)cc2c(C)c(C)n(CC3CC3)c12.

What is the InChIKey of 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate?

The InChIKey is VTTKEGFYBKVFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N4O3/c1-19-12-25(32)7-6-23(19)15-36-27-14-24(13-26-20(2)21(3)39(29(26)27)16-22-4-5-22)30(41)38-10-8-37(9-11-38)17-28(40)42-18-31(33,34)35/h6-7,12-14,22,36H,4-5,8-11,15-18H2,1-3H3.

What are the key properties of 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate?

2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate has a molecular weight of 588.65 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate is sourced from PubChem (CID 142593082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).