3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

C22H19BrClF3N2O4S — CID 46248503

IUPAC3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H19BrClF3N2O4S/c23-16-9-13-5-7-29(21(31)12-1-2-12)18(13)11-19(16)34(32,33)8-6-20(30)28-14-3-4-17(24)15(10-14)22(25,26)27/h3-4,9-12H,1-2,5-8H2,(H,28,30)
InChIKeyMAKFWDZOCMIGBU-UHFFFAOYSA-N
MW579.82 g/mol
LogP5.22
Rot. Bonds6

About 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 46248503) has the molecular formula C22H19BrClF3N2O4S and a molecular weight of 579.82 g/mol. Its IUPAC name is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID46248503
Molecular FormulaC22H19BrClF3N2O4S
Molecular Weight579.82 g/mol
Exact Mass577.99
IUPAC Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H19BrClF3N2O4S/c23-16-9-13-5-7-29(21(31)12-1-2-12)18(13)11-19(16)34(32,33)8-6-20(30)28-14-3-4-17(24)15(10-14)22(25,26)27/h3-4,9-12H,1-2,5-8H2,(H,28,30)
InChIKeyMAKFWDZOCMIGBU-UHFFFAOYSA-N
XLogP5.22
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.82
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide
CID 46248595
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide
CID 46248517
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide
CID 46248511
methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate
CID 46248537
3-(benzenesulfonyl)-N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propanamide
CID 110303825
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-methylsulfonylpropanamide
CID 110623335
5-bromo-1-(cyclopropanecarbonyl)-N-(4-fluorophenyl)-2,3-dihydroindole-6-sulfonamide
CID 46505043
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 15995295
5-bromo-N-(2-chloro-4-fluorophenyl)-1-(cyclopropanecarbonyl)-2,3-dihydroindole-6-sulfonamide
CID 46505031
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 4301032
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanamide
CID 110688243
3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 20950695

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (CID 46248503) is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is O=C(CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MAKFWDZOCMIGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClF3N2O4S/c23-16-9-13-5-7-29(21(31)12-1-2-12)18(13)11-19(16)34(32,33)8-6-20(30)28-14-3-4-17(24)15(10-14)22(25,26)27/h3-4,9-12H,1-2,5-8H2,(H,28,30).
What are the key properties of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 579.82 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 46248503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).