ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate

C220H247F8N29O29 — CID 159778696

IUPACethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2[nH]c(C)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c2c1.COC(=O)C(=O)c1ccc2[nH]c(C)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c2c1.Cc1[nH]c2ccc(C(=O)C(=O)N3CCN(C)CC3)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)N3CCNCC3)cc2c1C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)N3CCOCC3)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)O)cc2c1C(=O)N1C[C@H](C)C(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)OC(C)C)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(N)=O)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C30H36FN5O3.C29H34FN5O3.C29H33FN4O4.C28H32FN3O4.C27H30FN3O4.C26H28FN3O4.C26H27FN2O4.C25H27FN4O3/c1-19-17-36(20(2)16-35(19)18-22-5-8-24(31)9-6-22)29(38)27-21(3)32-26-10-7-23(15-25(26)27)28(37)30(39)34-13-11-33(4)12-14-34;1-18-16-35(19(2)15-34(18)17-21-4-7-23(30)8-5-21)28(37)26-20(3)32-25-9-6-22(14-24(25)26)27(36)29(38)33-12-10-31-11-13-33;1-18-16-34(19(2)15-33(18)17-21-4-7-23(30)8-5-21)28(36)26-20(3)31-25-9-6-22(14-24(25)26)27(35)29(37)32-10-12-38-13-11-32;1-16(2)36-28(35)26(33)21-8-11-24-23(12-21)25(19(5)30-24)27(34)32-14-17(3)31(13-18(32)4)15-20-6-9-22(29)10-7-20;1-5-35-27(34)25(32)20-8-11-23-22(12-20)24(18(4)29-23)26(33)31-14-16(2)30(13-17(31)3)15-19-6-9-21(28)10-7-19;1-15-13-30(16(2)12-29(15)14-18-5-8-20(27)9-6-18)25(32)23-17(3)28-22-10-7-19(11-21(22)23)24(31)26(33)34-4;1-14-13-29(15(2)10-19(14)11-17-4-7-20(27)8-5-17)25(31)23-16(3)28-22-9-6-18(12-21(22)23)24(30)26(32)33;1-14-12-30(15(2)11-29(14)13-17-4-7-19(26)8-5-17)25(33)22-16(3)28-21-9-6-18(10-20(21)22)23(31)24(27)32/h5-10,15,19-20,32H,11-14,16-18H2,1-4H3;4-9,14,18-19,31-32H,10-13,15-17H2,1-3H3;4-9,14,18-19,31H,10-13,15-17H2,1-3H3;6-12,16-18,30H,13-15H2,1-5H3;6-12,16-17,29H,5,13-15H2,1-4H3;5-11,15-16,28H,12-14H2,1-4H3;4-9,12,14-15,19,28H,10-11,13H2,1-3H3,(H,32,33);4-10,14-15,28H,11-13H2,1-3H3,(H2,27,32)/t19-,20+;18-,19-;18-,19+;17-,18+;16-,17+;15-,16+;14-,15+,19?;14-,15+/m01000000/s1
InChIKeyNHBSNFGQNRAVPQ-PAINYATKSA-N
MW3913.55 g/mol
LogP29.58
Rot. Bonds42

About ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate

ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate (PubChem CID 159778696) has the molecular formula C220H247F8N29O29 and a molecular weight of 3913.55 g/mol. Its IUPAC name is ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
PubChem CID159778696
Molecular FormulaC220H247F8N29O29
Molecular Weight3913.55 g/mol
Exact Mass3910.86
IUPAC Nameethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2[nH]c(C)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c2c1.COC(=O)C(=O)c1ccc2[nH]c(C)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c2c1.Cc1[nH]c2ccc(C(=O)C(=O)N3CCN(C)CC3)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)N3CCNCC3)cc2c1C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)N3CCOCC3)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)O)cc2c1C(=O)N1C[C@H](C)C(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)OC(C)C)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(N)=O)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C30H36FN5O3.C29H34FN5O3.C29H33FN4O4.C28H32FN3O4.C27H30FN3O4.C26H28FN3O4.C26H27FN2O4.C25H27FN4O3/c1-19-17-36(20(2)16-35(19)18-22-5-8-24(31)9-6-22)29(38)27-21(3)32-26-10-7-23(15-25(26)27)28(37)30(39)34-13-11-33(4)12-14-34;1-18-16-35(19(2)15-34(18)17-21-4-7-23(30)8-5-21)28(37)26-20(3)32-25-9-6-22(14-24(25)26)27(36)29(38)33-12-10-31-11-13-33;1-18-16-34(19(2)15-33(18)17-21-4-7-23(30)8-5-21)28(36)26-20(3)31-25-9-6-22(14-24(25)26)27(35)29(37)32-10-12-38-13-11-32;1-16(2)36-28(35)26(33)21-8-11-24-23(12-21)25(19(5)30-24)27(34)32-14-17(3)31(13-18(32)4)15-20-6-9-22(29)10-7-20;1-5-35-27(34)25(32)20-8-11-23-22(12-20)24(18(4)29-23)26(33)31-14-16(2)30(13-17(31)3)15-19-6-9-21(28)10-7-19;1-15-13-30(16(2)12-29(15)14-18-5-8-20(27)9-6-18)25(32)23-17(3)28-22-10-7-19(11-21(22)23)24(31)26(33)34-4;1-14-13-29(15(2)10-19(14)11-17-4-7-20(27)8-5-17)25(31)23-16(3)28-22-9-6-18(12-21(22)23)24(30)26(32)33;1-14-12-30(15(2)11-29(14)13-17-4-7-19(26)8-5-17)25(33)22-16(3)28-21-9-6-18(10-20(21)22)23(31)24(27)32/h5-10,15,19-20,32H,11-14,16-18H2,1-4H3;4-9,14,18-19,31-32H,10-13,15-17H2,1-3H3;4-9,14,18-19,31H,10-13,15-17H2,1-3H3;6-12,16-18,30H,13-15H2,1-5H3;6-12,16-17,29H,5,13-15H2,1-4H3;5-11,15-16,28H,12-14H2,1-4H3;4-9,12,14-15,19,28H,10-11,13H2,1-3H3,(H,32,33);4-10,14-15,28H,11-13H2,1-3H3,(H2,27,32)/t19-,20+;18-,19-;18-,19+;17-,18+;16-,17+;15-,16+;14-,15+,19?;14-,15+/m01000000/s1
InChIKeyNHBSNFGQNRAVPQ-PAINYATKSA-N
XLogP29.58
TPSA692.76 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds42
Heavy Atoms286
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003913.55
LogP ≤ 529.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Analyze ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate (CID 159778696) is ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc2[nH]c(C)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c2c1.COC(=O)C(=O)c1ccc2[nH]c(C)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c2c1.Cc1[nH]c2ccc(C(=O)C(=O)N3CCN(C)CC3)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)N3CCNCC3)cc2c1C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)N3CCOCC3)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)O)cc2c1C(=O)N1C[C@H](C)C(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(=O)OC(C)C)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.Cc1[nH]c2ccc(C(=O)C(N)=O)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate?
The InChIKey is NHBSNFGQNRAVPQ-PAINYATKSA-N. The full InChI is InChI=1S/C30H36FN5O3.C29H34FN5O3.C29H33FN4O4.C28H32FN3O4.C27H30FN3O4.C26H28FN3O4.C26H27FN2O4.C25H27FN4O3/c1-19-17-36(20(2)16-35(19)18-22-5-8-24(31)9-6-22)29(38)27-21(3)32-26-10-7-23(15-25(26)27)28(37)30(39)34-13-11-33(4)12-14-34;1-18-16-35(19(2)15-34(18)17-21-4-7-23(30)8-5-21)28(37)26-20(3)32-25-9-6-22(14-24(25)26)27(36)29(38)33-12-10-31-11-13-33;1-18-16-34(19(2)15-33(18)17-21-4-7-23(30)8-5-21)28(36)26-20(3)31-25-9-6-22(14-24(25)26)27(35)29(37)32-10-12-38-13-11-32;1-16(2)36-28(35)26(33)21-8-11-24-23(12-21)25(19(5)30-24)27(34)32-14-17(3)31(13-18(32)4)15-20-6-9-22(29)10-7-20;1-5-35-27(34)25(32)20-8-11-23-22(12-20)24(18(4)29-23)26(33)31-14-16(2)30(13-17(31)3)15-19-6-9-21(28)10-7-19;1-15-13-30(16(2)12-29(15)14-18-5-8-20(27)9-6-18)25(32)23-17(3)28-22-10-7-19(11-21(22)23)24(31)26(33)34-4;1-14-13-29(15(2)10-19(14)11-17-4-7-20(27)8-5-17)25(31)23-16(3)28-22-9-6-18(12-21(22)23)24(30)26(32)33;1-14-12-30(15(2)11-29(14)13-17-4-7-19(26)8-5-17)25(33)22-16(3)28-21-9-6-18(10-20(21)22)23(31)24(27)32/h5-10,15,19-20,32H,11-14,16-18H2,1-4H3;4-9,14,18-19,31-32H,10-13,15-17H2,1-3H3;4-9,14,18-19,31H,10-13,15-17H2,1-3H3;6-12,16-18,30H,13-15H2,1-5H3;6-12,16-17,29H,5,13-15H2,1-4H3;5-11,15-16,28H,12-14H2,1-4H3;4-9,12,14-15,19,28H,10-11,13H2,1-3H3,(H,32,33);4-10,14-15,28H,11-13H2,1-3H3,(H2,27,32)/t19-,20+;18-,19-;18-,19+;17-,18+;16-,17+;15-,16+;14-,15+,19?;14-,15+/m01000000/s1.
What are the key properties of ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate?
ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate has a molecular weight of 3913.55 g/mol, XLogP of 29.58, 42 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione;2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetamide;1-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-piperazin-1-ylethane-1,2-dione;2-[3-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetic acid;methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate;propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate is sourced from PubChem (CID 159778696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).