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

C38H41ClN4O8 — CID 76778791

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

N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide (PubChem CID 76778791) has the molecular formula C38H41ClN4O8 and a molecular weight of 717.22 g/mol. Its IUPAC name is N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
• PubChem CID: 76778791
• Molecular Formula: C38H41ClN4O8
• Molecular Weight: 717.22 g/mol
• Exact Mass: 716.26
• IUPAC Name: N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
• SMILES: COCCOCCOCCOCCOc1ccc(C(=O)Nc2cc3cc(C(=O)N4CC(CCl)c5c4cc(O)c4cccc(C)c54)[nH]c3cn2)cc1
• InChI: InChI=1S/C38H41ClN4O8/c1-24-4-3-5-29-33(44)20-32-36(35(24)29)27(21-39)23-43(32)38(46)30-18-26-19-34(40-22-31(26)41-30)42-37(45)25-6-8-28(9-7-25)51-17-16-50-15-14-49-13-12-48-11-10-47-2/h3-9,18-20,22,27,41,44H,10-17,21,23H2,1-2H3,(H,40,42,45)
• InChIKey: IZHCGKSLSBBAQW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 144.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.22
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

The IUPAC name of N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide (CID 76778791) is N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide.

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

The canonical SMILES for N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide is COCCOCCOCCOCCOc1ccc(C(=O)Nc2cc3cc(C(=O)N4CC(CCl)c5c4cc(O)c4cccc(C)c54)[nH]c3cn2)cc1.

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

The InChIKey is IZHCGKSLSBBAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN4O8/c1-24-4-3-5-29-33(44)20-32-36(35(24)29)27(21-39)23-43(32)38(46)30-18-26-19-34(40-22-31(26)41-30)42-37(45)25-6-8-28(9-7-25)51-17-16-50-15-14-49-13-12-48-11-10-47-2/h3-9,18-20,22,27,41,44H,10-17,21,23H2,1-2H3,(H,40,42,45).

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

N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 717.22 g/mol, XLogP of 6.04, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 76778791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).