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

C21H18F3N3O3 — CID 166008648

IUPAC[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-amino-2-oxoethyl)carbamate
SMILESNC(=O)CNC(=O)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H18F3N3O3/c22-12-3-1-10(2-4-12)19-18(15-7-13(23)8-16(24)20(15)27-19)11-5-14(6-11)30-21(29)26-9-17(25)28/h1-4,7-8,11,14,27H,5-6,9H2,(H2,25,28)(H,26,29)
InChIKeyKDJKBXJEKFEEKP-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.71
Rot. Bonds5

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

[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-amino-2-oxoethyl)carbamate (PubChem CID 166008648) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-amino-2-oxoethyl)carbamate.

Molecular Properties

Compound Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-amino-2-oxoethyl)carbamate
PubChem CID166008648
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-amino-2-oxoethyl)carbamate
SMILESNC(=O)CNC(=O)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H18F3N3O3/c22-12-3-1-10(2-4-12)19-18(15-7-13(23)8-16(24)20(15)27-19)11-5-14(6-11)30-21(29)26-9-17(25)28/h1-4,7-8,11,14,27H,5-6,9H2,(H2,25,28)(H,26,29)
InChIKeyKDJKBXJEKFEEKP-UHFFFAOYSA-N
XLogP3.71
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.71
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-amino-2-oxoethyl)carbamate?
The IUPAC name of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-amino-2-oxoethyl)carbamate (CID 166008648) is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-amino-2-oxoethyl)carbamate.
What is the SMILES notation for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-amino-2-oxoethyl)carbamate?
The canonical SMILES for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-amino-2-oxoethyl)carbamate is NC(=O)CNC(=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-(2-amino-2-oxoethyl)carbamate?
The InChIKey is KDJKBXJEKFEEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-12-3-1-10(2-4-12)19-18(15-7-13(23)8-16(24)20(15)27-19)11-5-14(6-11)30-21(29)26-9-17(25)28/h1-4,7-8,11,14,27H,5-6,9H2,(H2,25,28)(H,26,29).
What are the key properties of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-amino-2-oxoethyl)carbamate?
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2-amino-2-oxoethyl)carbamate has a molecular weight of 417.39 g/mol, XLogP of 3.71, 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-amino-2-oxoethyl)carbamate is sourced from PubChem (CID 166008648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).