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

C113H121Cl3N12O26 — CID 158135531

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

N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;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;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide (PubChem CID 158135531) has the molecular formula C113H121Cl3N12O26 and a molecular weight of 2169.63 g/mol. Its IUPAC name is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;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;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;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;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
• PubChem CID: 158135531
• Molecular Formula: C113H121Cl3N12O26
• Molecular Weight: 2169.63 g/mol
• Exact Mass: 2166.76
• IUPAC Name: N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;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;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
• SMILES: COCCOCCOCCOCCOc1cc(C(=O)Nc2cnc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)cc3c2)ccc1O.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(NC(=O)c3ccc(OCCOCCOCCOCCO)cc3)cnc2[nH]1
• InChI: InChI=1S/2C38H41ClN4O9.C37H39ClN4O8/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;1-23-4-3-5-28-32(45)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)24-6-7-31(44)33(18-24)52-15-14-51-13-12-50-11-10-49-9-8-48-2;1-23-3-2-4-29-32(44)19-31-34(33(23)29)26(20-38)22-42(31)37(46)30-18-25-17-27(21-39-35(25)41-30)40-36(45)24-5-7-28(8-6-24)50-16-15-49-14-13-48-12-11-47-10-9-43/h2*3-7,16-19,21,26,44-45H,8-15,20,22H2,1-2H3,(H,40,42)(H,41,46);2-8,17-19,21,26,43-44H,9-16,20,22H2,1H3,(H,39,41)(H,40,45)/t3*26-/m111/s1
• InChIKey: FTHKPLUTZBFJQB-HMGZJKGSSA-N
• XLogP: 16.88
• TPSA: 484.87 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 50
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2169.63
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	12
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'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;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;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide (CID 158135531) is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;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;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide.

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

The canonical SMILES for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;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;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide is COCCOCCOCCOCCOc1cc(C(=O)Nc2cnc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)cc3c2)ccc1O.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(NC(=O)c3ccc(OCCOCCOCCOCCO)cc3)cnc2[nH]1.

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

The InChIKey is FTHKPLUTZBFJQB-HMGZJKGSSA-N. The full InChI is InChI=1S/2C38H41ClN4O9.C37H39ClN4O8/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;1-23-4-3-5-28-32(45)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)24-6-7-31(44)33(18-24)52-15-14-51-13-12-50-11-10-49-9-8-48-2;1-23-3-2-4-29-32(44)19-31-34(33(23)29)26(20-38)22-42(31)37(46)30-18-25-17-27(21-39-35(25)41-30)40-36(45)24-5-7-28(8-6-24)50-16-15-49-14-13-48-12-11-47-10-9-43/h2*3-7,16-19,21,26,44-45H,8-15,20,22H2,1-2H3,(H,40,42)(H,41,46);2-8,17-19,21,26,43-44H,9-16,20,22H2,1H3,(H,39,41)(H,40,45)/t3*26-/m111/s1.

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

N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;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;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 2169.63 g/mol, XLogP of 16.88, 50 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;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;N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 158135531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).