[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate

C21H19F3N2O3 — CID 166008603

IUPAC[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate
SMILESO=C(NCCO)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H19F3N2O3/c22-13-3-1-11(2-4-13)19-18(16-9-14(23)10-17(24)20(16)26-19)12-7-15(8-12)29-21(28)25-5-6-27/h1-4,9-10,12,15,26-27H,5-8H2,(H,25,28)
InChIKeyZTYOBDGALJTOLJ-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.22
Rot. Bonds5

About [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate

[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate (PubChem CID 166008603) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate
PubChem CID166008603
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate
SMILESO=C(NCCO)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H19F3N2O3/c22-13-3-1-11(2-4-13)19-18(16-9-14(23)10-17(24)20(16)26-19)12-7-15(8-12)29-21(28)25-5-6-27/h1-4,9-10,12,15,26-27H,5-8H2,(H,25,28)
InChIKeyZTYOBDGALJTOLJ-UHFFFAOYSA-N
XLogP4.22
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate (CID 166008603) is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate is O=C(NCCO)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate?
The InChIKey is ZTYOBDGALJTOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c22-13-3-1-11(2-4-13)19-18(16-9-14(23)10-17(24)20(16)26-19)12-7-15(8-12)29-21(28)25-5-6-27/h1-4,9-10,12,15,26-27H,5-8H2,(H,25,28).
What are the key properties of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate?
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate has a molecular weight of 404.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 166008603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).