N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate

C21H13Cl2F4N2O3- — CID 154061370

About N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate

N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate (PubChem CID 154061370) has the molecular formula C21H13Cl2F4N2O3- and a molecular weight of 488.24 g/mol. Its IUPAC name is N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 154061370
• Molecular Formula: C21H13Cl2F4N2O3-
• Molecular Weight: 488.24 g/mol
• Exact Mass: 487.02
• IUPAC Name: N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate
• SMILES: O=C([O-])NCC(=O)n1ccc2cc(C=CC(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21
• InChI: InChI=1S/C21H14Cl2F4N2O3/c22-15-8-13(9-16(23)19(15)24)14(21(25,26)27)3-1-11-2-4-17-12(7-11)5-6-29(17)18(30)10-28-20(31)32/h1-9,14,28H,10H2,(H,31,32)/p-1
• InChIKey: IEJSBRTXLLZJLF-UHFFFAOYSA-M
• XLogP: 5.02
• TPSA: 74.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.24
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate (CID 154061370) is N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate is O=C([O-])NCC(=O)n1ccc2cc(C=CC(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21.

What is the InChIKey of N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate?

The InChIKey is IEJSBRTXLLZJLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14Cl2F4N2O3/c22-15-8-13(9-16(23)19(15)24)14(21(25,26)27)3-1-11-2-4-17-12(7-11)5-6-29(17)18(30)10-28-20(31)32/h1-9,14,28H,10H2,(H,31,32)/p-1.

What are the key properties of N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate?

N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate has a molecular weight of 488.24 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 154061370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).