N-[2-[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

C38H41ClN4O9 — CID 90756865

About N-[2-[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-[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 90756865) has the molecular formula C38H41ClN4O9 and a molecular weight of 733.22 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-b]pyridin-5-yl]-4-hydroxy-3-[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-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
• PubChem CID: 90756865
• Molecular Formula: C38H41ClN4O9
• Molecular Weight: 733.22 g/mol
• Exact Mass: 732.26
• IUPAC Name: N-[2-[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)N4CC(CCl)c5c4cc(O)c4cccc(C)c54)cc3c2)ccc1O
• InChI: InChI=1S/C38H41ClN4O9/c1-23-4-3-5-28-32(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/h3-7,16-19,21,26,44-45H,8-15,20,22H2,1-2H3,(H,40,42)(H,41,46)
• InChIKey: SAVBFMBUISRLFE-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 164.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.22
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-b]pyridin-5-yl]-4-hydroxy-3-[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-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide (CID 90756865) is N-[2-[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-[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-[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)N4CC(CCl)c5c4cc(O)c4cccc(C)c54)cc3c2)ccc1O.

What is the InChIKey of N-[2-[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 SAVBFMBUISRLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN4O9/c1-23-4-3-5-28-32(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/h3-7,16-19,21,26,44-45H,8-15,20,22H2,1-2H3,(H,40,42)(H,41,46).

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-b]pyridin-5-yl]-4-hydroxy-3-[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-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 733.22 g/mol, XLogP of 5.75, 17 rotatable bonds, 4 hydrogen bond donors, and 10 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-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 90756865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).