1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide

C32H41ClF3N3O4S — CID 144946230

IUPAC1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(=O)NCC(F)(F)F.CCC(C)CC1(CC)C(=O)N(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc21
InChIInChI=1S/C28H35ClN2O3S.C4H6F3NO/c1-5-20(3)18-28(6-2)24-10-7-8-11-26(24)31(27(28)32)19-23-17-21-16-22(29)12-13-25(21)30(23)14-9-15-35(4,33)34;1-3(9)8-2-4(5,6)7/h7-8,10-13,16-17,20H,5-6,9,14-15,18-19H2,1-4H3;2H2,1H3,(H,8,9)
InChIKeyYFWGREHZTFHNGK-UHFFFAOYSA-N
MW656.21 g/mol
LogP7.05
Rot. Bonds11

About 1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide

1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 144946230) has the molecular formula C32H41ClF3N3O4S and a molecular weight of 656.21 g/mol. Its IUPAC name is 1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide
PubChem CID144946230
Molecular FormulaC32H41ClF3N3O4S
Molecular Weight656.21 g/mol
Exact Mass655.25
IUPAC Name1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(=O)NCC(F)(F)F.CCC(C)CC1(CC)C(=O)N(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc21
InChIInChI=1S/C28H35ClN2O3S.C4H6F3NO/c1-5-20(3)18-28(6-2)24-10-7-8-11-26(24)31(27(28)32)19-23-17-21-16-22(29)12-13-25(21)30(23)14-9-15-35(4,33)34;1-3(9)8-2-4(5,6)7/h7-8,10-13,16-17,20H,5-6,9,14-15,18-19H2,1-4H3;2H2,1H3,(H,8,9)
InChIKeyYFWGREHZTFHNGK-UHFFFAOYSA-N
XLogP7.05
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.21
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one
CID 134286965
1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 153234877
1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 161402820
1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86293481
4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile
CID 144607605
1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide
CID 134286956
1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
CID 134286997
4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid
CID 118915051
1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide
CID 144946220
1'-[[5-chloro-1-(3-methylsulfinylpropyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294229
3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropyl-7-methylimidazo[4,5-c]pyridin-2-one
CID 72703564
1-acetyl-1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129225315

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide (CID 144946230) is 1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide is CC(=O)NCC(F)(F)F.CCC(C)CC1(CC)C(=O)N(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc21.
What is the InChIKey of 1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is YFWGREHZTFHNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O3S.C4H6F3NO/c1-5-20(3)18-28(6-2)24-10-7-8-11-26(24)31(27(28)32)19-23-17-21-16-22(29)12-13-25(21)30(23)14-9-15-35(4,33)34;1-3(9)8-2-4(5,6)7/h7-8,10-13,16-17,20H,5-6,9,14-15,18-19H2,1-4H3;2H2,1H3,(H,8,9).
What are the key properties of 1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide?
1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 656.21 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 144946230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).