[2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate

C21H16Cl2F4N2O4 — CID 88924645

IUPAC[2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate
SMILESCCn1c(C(=O)NC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc2cc(OC(=O)O)c(C)cc21
InChIInChI=1S/C21H16Cl2F4N2O4/c1-3-29-14-4-9(2)16(33-20(31)32)8-10(14)7-15(29)19(30)28-18(21(25,26)27)11-5-12(22)17(24)13(23)6-11/h4-8,18H,3H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyFYGOMDPAMZCNHE-UHFFFAOYSA-N
MW507.27 g/mol
LogP6.51
Rot. Bonds5

About [2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate

[2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate (PubChem CID 88924645) has the molecular formula C21H16Cl2F4N2O4 and a molecular weight of 507.27 g/mol. Its IUPAC name is [2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate
PubChem CID88924645
Molecular FormulaC21H16Cl2F4N2O4
Molecular Weight507.27 g/mol
Exact Mass506.04
IUPAC Name[2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate
SMILESCCn1c(C(=O)NC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc2cc(OC(=O)O)c(C)cc21
InChIInChI=1S/C21H16Cl2F4N2O4/c1-3-29-14-4-9(2)16(33-20(31)32)8-10(14)7-15(29)19(30)28-18(21(25,26)27)11-5-12(22)17(24)13(23)6-11/h4-8,18H,3H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyFYGOMDPAMZCNHE-UHFFFAOYSA-N
XLogP6.51
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.27
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?
The IUPAC name of [2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate (CID 88924645) is [2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?
The canonical SMILES for [2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate is CCn1c(C(=O)NC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc2cc(OC(=O)O)c(C)cc21.
What is the InChIKey of [2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?
The InChIKey is FYGOMDPAMZCNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F4N2O4/c1-3-29-14-4-9(2)16(33-20(31)32)8-10(14)7-15(29)19(30)28-18(21(25,26)27)11-5-12(22)17(24)13(23)6-11/h4-8,18H,3H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of [2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?
[2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate has a molecular weight of 507.27 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate is sourced from PubChem (CID 88924645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).