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

C22H21F3N2O3 — CID 166008643

IUPAC[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(2R)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@H](CO)NC(=O)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H21F3N2O3/c1-11(10-28)26-22(29)30-16-6-13(7-16)19-17-8-15(24)9-18(25)21(17)27-20(19)12-2-4-14(23)5-3-12/h2-5,8-9,11,13,16,27-28H,6-7,10H2,1H3,(H,26,29)/t11-,13?,16?/m1/s1
InChIKeyQTUSJBMMBBNGFI-FFKNIBCLSA-N
MW418.42 g/mol
LogP4.61
Rot. Bonds5

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

[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(2R)-1-hydroxypropan-2-yl]carbamate (PubChem CID 166008643) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(2R)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(2R)-1-hydroxypropan-2-yl]carbamate
PubChem CID166008643
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(2R)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@H](CO)NC(=O)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H21F3N2O3/c1-11(10-28)26-22(29)30-16-6-13(7-16)19-17-8-15(24)9-18(25)21(17)27-20(19)12-2-4-14(23)5-3-12/h2-5,8-9,11,13,16,27-28H,6-7,10H2,1H3,(H,26,29)/t11-,13?,16?/m1/s1
InChIKeyQTUSJBMMBBNGFI-FFKNIBCLSA-N
XLogP4.61
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.61
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-[(2R)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(2R)-1-hydroxypropan-2-yl]carbamate (CID 166008643) is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(2R)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(2R)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(2R)-1-hydroxypropan-2-yl]carbamate is C[C@H](CO)NC(=O)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-[(2R)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is QTUSJBMMBBNGFI-FFKNIBCLSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-11(10-28)26-22(29)30-16-6-13(7-16)19-17-8-15(24)9-18(25)21(17)27-20(19)12-2-4-14(23)5-3-12/h2-5,8-9,11,13,16,27-28H,6-7,10H2,1H3,(H,26,29)/t11-,13?,16?/m1/s1.
What are the key properties of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(2R)-1-hydroxypropan-2-yl]carbamate?
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(2R)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 418.42 g/mol, XLogP of 4.61, 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-[(2R)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 166008643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).