1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide

C135H129Cl4N15O24 — CID 158034197

About 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide

1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide (PubChem CID 158034197) has the molecular formula C135H129Cl4N15O24 and a molecular weight of 2487.41 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide.

Molecular Properties

• Compound Name: 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
• PubChem CID: 158034197
• Molecular Formula: C135H129Cl4N15O24
• Molecular Weight: 2487.41 g/mol
• Exact Mass: 2483.81
• IUPAC Name: 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
• SMILES: COCCOCCOCCOCCOc1ccc(C(=O)Nc2cnc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)cc3c2)cc1O.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3ccc(N)cc3)cnc2[nH]1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3ccc(OCCOCCO)cc3)cnc2[nH]1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cccc(OCCOCCO)c3)cnc2[nH]1
• InChI: InChI=1S/C38H41ClN4O9.C34H32ClN3O6.C33H31ClN4O6.C30H25ClN4O3/c1-23-4-3-5-28-31(44)19-30-35(34(23)28)26(20-39)22-43(30)38(47)29-17-25-16-27(21-40-36(25)42-29)41-37(46)24-6-7-33(32(45)18-24)52-15-14-51-13-12-50-11-10-49-9-8-48-2;1-20-3-2-4-26-30(41)16-28-32(31(20)26)24(17-35)19-38(28)34(42)27-15-23-13-21(18-36-33(23)37-27)14-29(40)22-5-7-25(8-6-22)44-12-11-43-10-9-39;1-19-4-2-7-25-28(40)15-27-30(29(19)25)22(16-34)18-38(27)33(42)26-14-21-12-23(17-35-31(21)37-26)36-32(41)20-5-3-6-24(13-20)44-11-10-43-9-8-39;1-16-3-2-4-22-26(37)12-24-28(27(16)22)20(13-31)15-35(24)30(38)23-11-19-9-17(14-33-29(19)34-23)10-25(36)18-5-7-21(32)8-6-18/h3-7,16-19,21,26,44-45H,8-15,20,22H2,1-2H3,(H,40,42)(H,41,46);2-8,13,15-16,18,24,39,41H,9-12,14,17,19H2,1H3,(H,36,37);2-7,12-15,17,22,39-40H,8-11,16,18H2,1H3,(H,35,37)(H,36,41);2-9,11-12,14,20,37H,10,13,15,32H2,1H3,(H,33,34)/t26-;24-;22-;20-/m1111/s1
• InChIKey: FHNUNDQWINCONN-YSRYRYFSSA-N
• XLogP: 22.35
• TPSA: 539.00 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 43
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2487.41
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

The IUPAC name of 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide (CID 158034197) is 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide.

What is the SMILES notation for 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

The canonical SMILES for 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide is COCCOCCOCCOCCOc1ccc(C(=O)Nc2cnc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)cc3c2)cc1O.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3ccc(N)cc3)cnc2[nH]1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3ccc(OCCOCCO)cc3)cnc2[nH]1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cccc(OCCOCCO)c3)cnc2[nH]1.

What is the InChIKey of 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

The InChIKey is FHNUNDQWINCONN-YSRYRYFSSA-N. The full InChI is InChI=1S/C38H41ClN4O9.C34H32ClN3O6.C33H31ClN4O6.C30H25ClN4O3/c1-23-4-3-5-28-31(44)19-30-35(34(23)28)26(20-39)22-43(30)38(47)29-17-25-16-27(21-40-36(25)42-29)41-37(46)24-6-7-33(32(45)18-24)52-15-14-51-13-12-50-11-10-49-9-8-48-2;1-20-3-2-4-26-30(41)16-28-32(31(20)26)24(17-35)19-38(28)34(42)27-15-23-13-21(18-36-33(23)37-27)14-29(40)22-5-7-25(8-6-22)44-12-11-43-10-9-39;1-19-4-2-7-25-28(40)15-27-30(29(19)25)22(16-34)18-38(27)33(42)26-14-21-12-23(17-35-31(21)37-26)36-32(41)20-5-3-6-24(13-20)44-11-10-43-9-8-39;1-16-3-2-4-22-26(37)12-24-28(27(16)22)20(13-31)15-35(24)30(38)23-11-19-9-17(14-33-29(19)34-23)10-25(36)18-5-7-21(32)8-6-18/h3-7,16-19,21,26,44-45H,8-15,20,22H2,1-2H3,(H,40,42)(H,41,46);2-8,13,15-16,18,24,39,41H,9-12,14,17,19H2,1H3,(H,36,37);2-7,12-15,17,22,39-40H,8-11,16,18H2,1H3,(H,35,37)(H,36,41);2-9,11-12,14,20,37H,10,13,15,32H2,1H3,(H,33,34)/t26-;24-;22-;20-/m1111/s1.

What are the key properties of 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 2487.41 g/mol, XLogP of 22.35, 43 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminophenyl)-2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[2-(2-hydroxyethoxy)ethoxy]benzamide;2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 158034197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).