[3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate

C41H35ClN2O6 — CID 138457861

About [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate

[3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate (PubChem CID 138457861) has the molecular formula C41H35ClN2O6 and a molecular weight of 687.19 g/mol. Its IUPAC name is [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate.

Molecular Properties

• Compound Name: [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate
• PubChem CID: 138457861
• Molecular Formula: C41H35ClN2O6
• Molecular Weight: 687.19 g/mol
• Exact Mass: 686.22
• IUPAC Name: [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate
• SMILES: CCC1CN(C(=O)C23C4C5C2C2C3C4C52C(=O)N2CC(CCl)c3c2cc(OC(C)=O)c2ccccc32)c2cc(OC(C)=O)c3ccccc3c21
• InChI: InChI=1S/C41H35ClN2O6/c1-4-20-16-43(26-13-28(49-18(2)45)22-9-5-7-11-24(22)30(20)26)38(47)40-32-35-33(40)37-34(40)36(32)41(35,37)39(48)44-17-21(15-42)31-25-12-8-6-10-23(25)29(14-27(31)44)50-19(3)46/h5-14,20-21,32-37H,4,15-17H2,1-3H3
• InChIKey: DBWJDUHACHXNPN-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.19
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate?

The IUPAC name of [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate (CID 138457861) is [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate.

What is the SMILES notation for [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate?

The canonical SMILES for [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate is CCC1CN(C(=O)C23C4C5C2C2C3C4C52C(=O)N2CC(CCl)c3c2cc(OC(C)=O)c2ccccc32)c2cc(OC(C)=O)c3ccccc3c21.

What is the InChIKey of [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate?

The InChIKey is DBWJDUHACHXNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35ClN2O6/c1-4-20-16-43(26-13-28(49-18(2)45)22-9-5-7-11-24(22)30(20)26)38(47)40-32-35-33(40)37-34(40)36(32)41(35,37)39(48)44-17-21(15-42)31-25-12-8-6-10-23(25)29(14-27(31)44)50-19(3)46/h5-14,20-21,32-37H,4,15-17H2,1-3H3.

What are the key properties of [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate?

[3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate has a molecular weight of 687.19 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate is sourced from PubChem (CID 138457861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).