N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide

C24H22F2N2O3S — CID 123144183

IUPACN-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)NC2=CC(F)=C(c3cccc4[nH]ccc34)C(F)C2)cc1
InChIInChI=1S/C24H22F2N2O3S/c1-2-32(30,31)17-8-6-15(7-9-17)12-23(29)28-16-13-20(25)24(21(26)14-16)19-4-3-5-22-18(19)10-11-27-22/h3-11,13,21,27H,2,12,14H2,1H3,(H,28,29)
InChIKeyHYVVBGAWEUKPAZ-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.63
Rot. Bonds6

About N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 123144183) has the molecular formula C24H22F2N2O3S and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID123144183
Molecular FormulaC24H22F2N2O3S
Molecular Weight456.51 g/mol
Exact Mass456.13
IUPAC NameN-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)NC2=CC(F)=C(c3cccc4[nH]ccc34)C(F)C2)cc1
InChIInChI=1S/C24H22F2N2O3S/c1-2-32(30,31)17-8-6-15(7-9-17)12-23(29)28-16-13-20(25)24(21(26)14-16)19-4-3-5-22-18(19)10-11-27-22/h3-11,13,21,27H,2,12,14H2,1H3,(H,28,29)
InChIKeyHYVVBGAWEUKPAZ-UHFFFAOYSA-N
XLogP4.63
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 123144183) is N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)NC2=CC(F)=C(c3cccc4[nH]ccc34)C(F)C2)cc1.
What is the InChIKey of N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is HYVVBGAWEUKPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O3S/c1-2-32(30,31)17-8-6-15(7-9-17)12-23(29)28-16-13-20(25)24(21(26)14-16)19-4-3-5-22-18(19)10-11-27-22/h3-11,13,21,27H,2,12,14H2,1H3,(H,28,29).
What are the key properties of N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 456.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-(1H-indol-4-yl)cyclohexa-1,3-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 123144183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).