methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C26H22ClF3N2O8 — CID 10769604

About methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 10769604) has the molecular formula C26H22ClF3N2O8 and a molecular weight of 582.92 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 10769604
• Molecular Formula: C26H22ClF3N2O8
• Molecular Weight: 582.92 g/mol
• Exact Mass: 582.10
• IUPAC Name: methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• SMILES: COC(=O)c1c(C(F)(F)F)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2o1
• InChI: InChI=1S/C26H22ClF3N2O8/c1-36-14-5-10-6-15(40-20(10)22(38-3)21(14)37-2)24(34)32-9-11(8-27)16-12(32)7-13(33)19-17(16)18(25(35)39-4)23(31-19)26(28,29)30/h5-7,11,31,33H,8-9H2,1-4H3/t11-/m1/s1
• InChIKey: YHRBPVXPPBTUKJ-LLVKDONJSA-N
• XLogP: 5.43
• TPSA: 123.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.92
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 10769604) is methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

What is the SMILES notation for methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The canonical SMILES for methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2o1.

What is the InChIKey of methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The InChIKey is YHRBPVXPPBTUKJ-LLVKDONJSA-N. The full InChI is InChI=1S/C26H22ClF3N2O8/c1-36-14-5-10-6-15(40-20(10)22(38-3)21(14)37-2)24(34)32-9-11(8-27)16-12(32)7-13(33)19-17(16)18(25(35)39-4)23(31-19)26(28,29)30/h5-7,11,31,33H,8-9H2,1-4H3/t11-/m1/s1.

What are the key properties of methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 582.92 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 10769604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).