[2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate

C21H17ClF4N2O4 — CID 118040808

About [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate

[2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate (PubChem CID 118040808) has the molecular formula C21H17ClF4N2O4 and a molecular weight of 472.82 g/mol. Its IUPAC name is [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate
• PubChem CID: 118040808
• Molecular Formula: C21H17ClF4N2O4
• Molecular Weight: 472.82 g/mol
• Exact Mass: 472.08
• IUPAC Name: [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate
• SMILES: CCn1c(C(=O)NC(c2cc(F)cc(Cl)c2)C(F)(F)F)cc2cc(OC(=O)O)c(C)cc21
• InChI: InChI=1S/C21H17ClF4N2O4/c1-3-28-15-4-10(2)17(32-20(30)31)8-11(15)7-16(28)19(29)27-18(21(24,25)26)12-5-13(22)9-14(23)6-12/h4-9,18H,3H2,1-2H3,(H,27,29)(H,30,31)
• InChIKey: VBKCWXCHPXANRO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.82
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?

The IUPAC name of [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate (CID 118040808) is [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate.

What is the SMILES notation for [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?

The canonical SMILES for [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate is CCn1c(C(=O)NC(c2cc(F)cc(Cl)c2)C(F)(F)F)cc2cc(OC(=O)O)c(C)cc21.

What is the InChIKey of [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?

The InChIKey is VBKCWXCHPXANRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N2O4/c1-3-28-15-4-10(2)17(32-20(30)31)8-11(15)7-16(28)19(29)27-18(21(24,25)26)12-5-13(22)9-14(23)6-12/h4-9,18H,3H2,1-2H3,(H,27,29)(H,30,31).

What are the key properties of [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?

[2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate has a molecular weight of 472.82 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate is sourced from PubChem (CID 118040808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).