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

C21H17F5N2O2 — CID 156815737

IUPAC[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate
SMILESO=C(NCC(F)F)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H17F5N2O2/c22-12-3-1-10(2-4-12)19-18(15-7-13(23)8-16(24)20(15)28-19)11-5-14(6-11)30-21(29)27-9-17(25)26/h1-4,7-8,11,14,17,28H,5-6,9H2,(H,27,29)
InChIKeyXHPHCZZLXXBRPG-UHFFFAOYSA-N
MW424.37 g/mol
LogP5.49
Rot. Bonds5

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

[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate (PubChem CID 156815737) has the molecular formula C21H17F5N2O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate
PubChem CID156815737
Molecular FormulaC21H17F5N2O2
Molecular Weight424.37 g/mol
Exact Mass424.12
IUPAC Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate
SMILESO=C(NCC(F)F)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H17F5N2O2/c22-12-3-1-10(2-4-12)19-18(15-7-13(23)8-16(24)20(15)28-19)11-5-14(6-11)30-21(29)27-9-17(25)26/h1-4,7-8,11,14,17,28H,5-6,9H2,(H,27,29)
InChIKeyXHPHCZZLXXBRPG-UHFFFAOYSA-N
XLogP5.49
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-(2,2-difluoroethyl)carbamate?
The IUPAC name of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate (CID 156815737) is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate is O=C(NCC(F)F)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-(2,2-difluoroethyl)carbamate?
The InChIKey is XHPHCZZLXXBRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O2/c22-12-3-1-10(2-4-12)19-18(15-7-13(23)8-16(24)20(15)28-19)11-5-14(6-11)30-21(29)27-9-17(25)26/h1-4,7-8,11,14,17,28H,5-6,9H2,(H,27,29).
What are the key properties of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate?
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate has a molecular weight of 424.37 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 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-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 156815737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).