chempirical

(3Z)-5-[[(2,6-Dichlorophenyl)methyl]sulfonyl]-3-[[3,5-dimethyl-4-[[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl]-1H-pyrrol-2-yl]methylene]-1,3-dihydro-2H-indol-2-one

C32H34Cl2N4O4SCAS 477575-56-7641.61 g/mol

Open in Covalent MOL file
NHONHSOOClClONN
AlcoholAmideHalogenSulfoneTertiary Amine

Properties

Molecular formula
C32H34Cl2N4O4S
Molar mass
641.61 g/mol
Exact mass
640.1678 Da
logP
6.75Crippen estimate
Polar surface area
106.1 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
7

Identifiers

CAS number
477575-56-7
SMILES
Cc1[nH]c(/C=C2C(O)=Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey
OYONTEXKYJZFHA-SSHUPFPWSA-N
InChI
InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m1/s1

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Names and synonyms

3 names
  • 2H-Indol-2-one, 5-[[(2,6-dichlorophenyl)methyl]sulfonyl]-3-[[3,5-dimethyl-4-[[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl]-1H-pyrrol-2-yl]methylene]-1,3-dihydro-, (3Z)-
  • Pyrrolidine, 1-[[5-[(Z)-[5-[[(2,6-dichlorophenyl)methyl]sulfonyl]-1,2-dihydro-2-oxo-3H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]carbonyl]-2-(1-pyrrolidinylmethyl)-, (2R)-
  • PHA 665752

Work with (3Z)-5-[[(2,6-Dichlorophenyl)methyl]sulfonyl]-3-[[3,5-dimethyl-4-[[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl]-1H-pyrrol-2-yl]methylene]-1,3-dihydro-2H-indol-2-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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