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

C22H19F3N2O2 — CID 166008698

IUPAC[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-cyclopropylcarbamate
SMILESO=C(NC1CC1)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H19F3N2O2/c23-13-3-1-11(2-4-13)20-19(17-9-14(24)10-18(25)21(17)27-20)12-7-16(8-12)29-22(28)26-15-5-6-15/h1-4,9-10,12,15-16,27H,5-8H2,(H,26,28)
InChIKeyKMNLZPWJCRNINM-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.39
Rot. Bonds4

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

[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-cyclopropylcarbamate (PubChem CID 166008698) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-cyclopropylcarbamate
PubChem CID166008698
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-cyclopropylcarbamate
SMILESO=C(NC1CC1)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H19F3N2O2/c23-13-3-1-11(2-4-13)20-19(17-9-14(24)10-18(25)21(17)27-20)12-7-16(8-12)29-22(28)26-15-5-6-15/h1-4,9-10,12,15-16,27H,5-8H2,(H,26,28)
InChIKeyKMNLZPWJCRNINM-UHFFFAOYSA-N
XLogP5.39
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.39
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-cyclopropylcarbamate?
The IUPAC name of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-cyclopropylcarbamate (CID 166008698) is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-cyclopropylcarbamate.
What is the SMILES notation for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-cyclopropylcarbamate?
The canonical SMILES for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-cyclopropylcarbamate is O=C(NC1CC1)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-cyclopropylcarbamate?
The InChIKey is KMNLZPWJCRNINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c23-13-3-1-11(2-4-13)20-19(17-9-14(24)10-18(25)21(17)27-20)12-7-16(8-12)29-22(28)26-15-5-6-15/h1-4,9-10,12,15-16,27H,5-8H2,(H,26,28).
What are the key properties of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-cyclopropylcarbamate?
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-cyclopropylcarbamate has a molecular weight of 400.40 g/mol, XLogP of 5.39, 4 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-cyclopropylcarbamate is sourced from PubChem (CID 166008698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).