Molecule ID: 10461815

IUPAC Name: (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

Description: The molecule is a member of the class of indolones that is 1,3-dihydro-2H-indol-2-one which is substituted by a (2,6-dichlorobenzyl)sulfonyl group at position 5 and by a (1H-pyrrol-2-yl)methylidene group at position 2, the pyrrole ring of which is substituted by methyl groups at positions 3 and 5, and by a [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl group at position 4 (the Z,R isomer). It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a member of indolones, a pyrrolecarboxamide, a N-acylpyrrolidine, a sulfone, a dichlorobenzene, an enamide, a secondary carboxamide and a tertiary carboxamide.

SMILES: Cc1[nH]c(/C=C2\C(O)=Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1

SELFIES: [C][C][NH1][C][Branch2][Ring2][O][/C][=C][\C][Branch1][C][O][=N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][C][C][Ring1][Branch1]

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

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 5.0