2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one

C123H166F3N19O10 — CID 162027921

About 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one

2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one (PubChem CID 162027921) has the molecular formula C123H166F3N19O10 and a molecular weight of 2127.80 g/mol. Its IUPAC name is 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one
• PubChem CID: 162027921
• Molecular Formula: C123H166F3N19O10
• Molecular Weight: 2127.80 g/mol
• Exact Mass: 2126.30
• IUPAC Name: 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one
• SMILES: CCC1CC(=O)N(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4C)cc32)C1.CCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(CC)OCC1=O.CCCC(C)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc3ccccc3C1=O)CC2(C)C.COc1ccc2c(c1)CN(C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c3ccc(Cc4ccc(F)cc4)cc31)C2=O
• InChI: InChI=1S/C34H39FN4O3.C31H42FN5O2.C30H41N5O2.C28H44FN5O3/c1-22-17-37(27(16-36-22)19-38-18-25-15-28(42-4)10-11-29(25)33(38)41)20-32(40)39-21-34(2,3)30-12-7-24(14-31(30)39)13-23-5-8-26(35)9-6-23;1-6-22-10-29(38)36(16-22)17-26-13-33-21(3)15-35(26)18-30(39)37-19-31(4,5)27-14-34-25(12-28(27)37)11-23-7-8-24(32)9-20(23)2;1-6-9-20(2)23-12-26-28(32-13-23)30(4,5)19-35(26)27(36)18-33-15-21(3)31-14-24(33)17-34-16-22-10-7-8-11-25(22)29(34)37;1-7-9-28(6,29)24-10-23-22(12-31-24)27(4,5)18-34(23)25(35)16-32-13-19(3)30-11-20(32)14-33-15-21(8-2)37-17-26(33)36/h5-12,14-15,22,27,36H,13,16-21H2,1-4H3;7-9,12,14,21-22,26,33H,6,10-11,13,15-19H2,1-5H3;7-8,10-13,20-21,24,31H,6,9,14-19H2,1-5H3;10,12,19-21,30H,7-9,11,13-18H2,1-6H3/t22-,27-;21-,22?,26-;20?,21-,24-;19-,20-,21?,28?/m1111/s1
• InChIKey: YVQAJKFRIKMQRB-ANYPUZONSA-N
• XLogP: 14.95
• TPSA: 280.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.80
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one?

The IUPAC name of 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one (CID 162027921) is 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one.

What is the SMILES notation for 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one?

The canonical SMILES for 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one is CCC1CC(=O)N(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4C)cc32)C1.CCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(CC)OCC1=O.CCCC(C)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc3ccccc3C1=O)CC2(C)C.COc1ccc2c(c1)CN(C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c3ccc(Cc4ccc(F)cc4)cc31)C2=O.

What is the InChIKey of 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one?

The InChIKey is YVQAJKFRIKMQRB-ANYPUZONSA-N. The full InChI is InChI=1S/C34H39FN4O3.C31H42FN5O2.C30H41N5O2.C28H44FN5O3/c1-22-17-37(27(16-36-22)19-38-18-25-15-28(42-4)10-11-29(25)33(38)41)20-32(40)39-21-34(2,3)30-12-7-24(14-31(30)39)13-23-5-8-26(35)9-6-23;1-6-22-10-29(38)36(16-22)17-26-13-33-21(3)15-35(26)18-30(39)37-19-31(4,5)27-14-34-25(12-28(27)37)11-23-7-8-24(32)9-20(23)2;1-6-9-20(2)23-12-26-28(32-13-23)30(4,5)19-35(26)27(36)18-33-15-21(3)31-14-24(33)17-34-16-22-10-7-8-11-25(22)29(34)37;1-7-9-28(6,29)24-10-23-22(12-31-24)27(4,5)18-34(23)25(35)16-32-13-19(3)30-11-20(32)14-33-15-21(8-2)37-17-26(33)36/h5-12,14-15,22,27,36H,13,16-21H2,1-4H3;7-9,12,14,21-22,26,33H,6,10-11,13,15-19H2,1-5H3;7-8,10-13,20-21,24,31H,6,9,14-19H2,1-5H3;10,12,19-21,30H,7-9,11,13-18H2,1-6H3/t22-,27-;21-,22?,26-;20?,21-,24-;19-,20-,21?,28?/m1111/s1.

What are the key properties of 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one?

2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one has a molecular weight of 2127.80 g/mol, XLogP of 14.95, 29 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,5R)-1-[2-(3,3-dimethyl-6-pentan-2-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;4-ethyl-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;6-ethyl-4-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholin-3-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 162027921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).