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

C23H23F3N2O5 — CID 156815797

IUPAC[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
SMILESO=C(NC(CO)(CO)CO)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C23H23F3N2O5/c24-14-3-1-12(2-4-14)20-19(17-7-15(25)8-18(26)21(17)27-20)13-5-16(6-13)33-22(32)28-23(9-29,10-30)11-31/h1-4,7-8,13,16,27,29-31H,5-6,9-11H2,(H,28,32)
InChIKeyAYSNRTKSNFKSFS-UHFFFAOYSA-N
MW464.44 g/mol
LogP2.94
Rot. Bonds7

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

[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (PubChem CID 156815797) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
PubChem CID156815797
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
SMILESO=C(NC(CO)(CO)CO)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C23H23F3N2O5/c24-14-3-1-12(2-4-14)20-19(17-7-15(25)8-18(26)21(17)27-20)13-5-16(6-13)33-22(32)28-23(9-29,10-30)11-31/h1-4,7-8,13,16,27,29-31H,5-6,9-11H2,(H,28,32)
InChIKeyAYSNRTKSNFKSFS-UHFFFAOYSA-N
XLogP2.94
TPSA114.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
The IUPAC name of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (CID 156815797) is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.
What is the SMILES notation for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
The canonical SMILES for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is O=C(NC(CO)(CO)CO)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-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
The InChIKey is AYSNRTKSNFKSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c24-14-3-1-12(2-4-14)20-19(17-7-15(25)8-18(26)21(17)27-20)13-5-16(6-13)33-22(32)28-23(9-29,10-30)11-31/h1-4,7-8,13,16,27,29-31H,5-6,9-11H2,(H,28,32).
What are the key properties of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate has a molecular weight of 464.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 5 hydrogen bond donors, and 5 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-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is sourced from PubChem (CID 156815797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).