methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C41H39F3N6O10 — CID 162547356

About methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 162547356) has the molecular formula C41H39F3N6O10 and a molecular weight of 832.79 g/mol. Its IUPAC name is methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 162547356
• Molecular Formula: C41H39F3N6O10
• Molecular Weight: 832.79 g/mol
• Exact Mass: 832.27
• IUPAC Name: methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• SMILES: COC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CCN(CCOCCO)CC3)cc3c(c12)CCN3C(=O)c1cc2cc(NC(=O)c3cc4cccc(OC)c4o3)ccc2[nH]1
• InChI: InChI=1S/C41H39F3N6O10/c1-56-29-5-3-4-22-20-31(59-35(22)29)37(52)45-24-6-7-26-23(18-24)19-27(46-26)38(53)50-9-8-25-28(50)21-30(34-32(25)33(39(54)57-2)36(47-34)41(42,43)44)60-40(55)49-12-10-48(11-13-49)14-16-58-17-15-51/h3-7,18-21,46-47,51H,8-17H2,1-2H3,(H,45,52)
• InChIKey: IJRWLFQICSIXFA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 191.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.79
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 162547356) is methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

What is the SMILES notation for methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The canonical SMILES for methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CCN(CCOCCO)CC3)cc3c(c12)CCN3C(=O)c1cc2cc(NC(=O)c3cc4cccc(OC)c4o3)ccc2[nH]1.

What is the InChIKey of methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The InChIKey is IJRWLFQICSIXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N6O10/c1-56-29-5-3-4-22-20-31(59-35(22)29)37(52)45-24-6-7-26-23(18-24)19-27(46-26)38(53)50-9-8-25-28(50)21-30(34-32(25)33(39(54)57-2)36(47-34)41(42,43)44)60-40(55)49-12-10-48(11-13-49)14-16-58-17-15-51/h3-7,18-21,46-47,51H,8-17H2,1-2H3,(H,45,52).

What are the key properties of methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 832.79 g/mol, XLogP of 5.79, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]oxy-6-[5-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 162547356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).