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

C21H18ClF3N2O4 — CID 118040636

IUPAC[2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate
SMILESCCn1c(C(=O)NC(c2cccc(Cl)c2)C(F)(F)F)cc2cc(OC(=O)O)c(C)cc21
InChIInChI=1S/C21H18ClF3N2O4/c1-3-27-15-7-11(2)17(31-20(29)30)10-13(15)9-16(27)19(28)26-18(21(23,24)25)12-5-4-6-14(22)8-12/h4-10,18H,3H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyRVGPNGGBDMAJBT-UHFFFAOYSA-N
MW454.83 g/mol
LogP5.71
Rot. Bonds5

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

[2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate (PubChem CID 118040636) has the molecular formula C21H18ClF3N2O4 and a molecular weight of 454.83 g/mol. Its IUPAC name is [2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate
PubChem CID118040636
Molecular FormulaC21H18ClF3N2O4
Molecular Weight454.83 g/mol
Exact Mass454.09
IUPAC Name[2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate
SMILESCCn1c(C(=O)NC(c2cccc(Cl)c2)C(F)(F)F)cc2cc(OC(=O)O)c(C)cc21
InChIInChI=1S/C21H18ClF3N2O4/c1-3-27-15-7-11(2)17(31-20(29)30)10-13(15)9-16(27)19(28)26-18(21(23,24)25)12-5-4-6-14(22)8-12/h4-10,18H,3H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyRVGPNGGBDMAJBT-UHFFFAOYSA-N
XLogP5.71
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.83
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?
The IUPAC name of [2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate (CID 118040636) is [2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?
The canonical SMILES for [2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate is CCn1c(C(=O)NC(c2cccc(Cl)c2)C(F)(F)F)cc2cc(OC(=O)O)c(C)cc21.
What is the InChIKey of [2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?
The InChIKey is RVGPNGGBDMAJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O4/c1-3-27-15-7-11(2)17(31-20(29)30)10-13(15)9-16(27)19(28)26-18(21(23,24)25)12-5-4-6-14(22)8-12/h4-10,18H,3H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of [2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate?
[2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate has a molecular weight of 454.83 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate is sourced from PubChem (CID 118040636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).