[8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate

C35H36Cl2N4O5 — CID 123400099

About [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate

[8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate (PubChem CID 123400099) has the molecular formula C35H36Cl2N4O5 and a molecular weight of 663.60 g/mol. Its IUPAC name is [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate.

Molecular Properties

• Compound Name: [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
• PubChem CID: 123400099
• Molecular Formula: C35H36Cl2N4O5
• Molecular Weight: 663.60 g/mol
• Exact Mass: 662.21
• IUPAC Name: [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
• SMILES: CCOc1cc2c(c3c(C)c[nH]c13)C(CCl)CN2C(=O)C12CC(C(=O)N3CC(CCl)c4c3cc(OC(C)=O)c3[nH]cc(C)c43)(C1)C2
• InChI: InChI=1S/C35H36Cl2N4O5/c1-5-45-24-6-22-28(26-17(2)10-38-30(24)26)20(8-36)12-40(22)32(43)34-14-35(15-34,16-34)33(44)41-13-21(9-37)29-23(41)7-25(46-19(4)42)31-27(29)18(3)11-39-31/h6-7,10-11,20-21,38-39H,5,8-9,12-16H2,1-4H3
• InChIKey: HADWYERDLGOYFQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.60
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

The IUPAC name of [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate (CID 123400099) is [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate.

What is the SMILES notation for [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

The canonical SMILES for [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate is CCOc1cc2c(c3c(C)c[nH]c13)C(CCl)CN2C(=O)C12CC(C(=O)N3CC(CCl)c4c3cc(OC(C)=O)c3[nH]cc(C)c43)(C1)C2.

What is the InChIKey of [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

The InChIKey is HADWYERDLGOYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2N4O5/c1-5-45-24-6-22-28(26-17(2)10-38-30(24)26)20(8-36)12-40(22)32(43)34-14-35(15-34,16-34)33(44)41-13-21(9-37)29-23(41)7-25(46-19(4)42)31-27(29)18(3)11-39-31/h6-7,10-11,20-21,38-39H,5,8-9,12-16H2,1-4H3.

What are the key properties of [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

[8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate has a molecular weight of 663.60 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate is sourced from PubChem (CID 123400099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).