2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate

C20H15F3N4O3 — CID 166585774

IUPAC2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate
SMILESO=C(Nc1cc(=O)[nH][nH]1)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C20H15F3N4O3/c21-11-3-1-10(2-4-11)18-13(14-7-12(22)8-15(23)19(14)25-18)5-6-30-20(29)24-16-9-17(28)27-26-16/h1-4,7-9,25H,5-6H2,(H3,24,26,27,28,29)
InChIKeyANIMEKYUSKIVRN-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.06
Rot. Bonds5

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

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate (PubChem CID 166585774) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate.

Molecular Properties

Compound Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate
PubChem CID166585774
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate
SMILESO=C(Nc1cc(=O)[nH][nH]1)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C20H15F3N4O3/c21-11-3-1-10(2-4-11)18-13(14-7-12(22)8-15(23)19(14)25-18)5-6-30-20(29)24-16-9-17(28)27-26-16/h1-4,7-9,25H,5-6H2,(H3,24,26,27,28,29)
InChIKeyANIMEKYUSKIVRN-UHFFFAOYSA-N
XLogP4.06
TPSA102.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
CID 166586062
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(1-hydroxypropan-2-yl)carbamate
CID 166585911
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate
CID 166585852
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate
CID 166585741
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
CID 166586111
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 175850689
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-hydroxyacetamide
CID 166585643
4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine
CID 154961012
N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide
CID 166586096
1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid
CID 166585668
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]cyclopropanecarboxamide
CID 166585688
(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid
CID 154961832

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate?
The IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate (CID 166585774) is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate.
What is the SMILES notation for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate?
The canonical SMILES for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate is O=C(Nc1cc(=O)[nH][nH]1)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.
What is the InChIKey of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate?
The InChIKey is ANIMEKYUSKIVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-11-3-1-10(2-4-11)18-13(14-7-12(22)8-15(23)19(14)25-18)5-6-30-20(29)24-16-9-17(28)27-26-16/h1-4,7-9,25H,5-6H2,(H3,24,26,27,28,29).
What are the key properties of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate?
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate has a molecular weight of 416.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate is sourced from PubChem (CID 166585774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).