methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C42H35Cl2N6O8+ — CID 156794876

About methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 156794876) has the molecular formula C42H35Cl2N6O8+ and a molecular weight of 822.68 g/mol. Its IUPAC name is methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 156794876
• Molecular Formula: C42H35Cl2N6O8+
• Molecular Weight: 822.68 g/mol
• Exact Mass: 821.19
• IUPAC Name: methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• SMILES: C#COC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC(C(=O)OC[n+]3c[nH]c(C4c5[nH]c6ccccc6c5CC(C(=O)OC)N4C(=O)CCl)c3)N2C(=O)CCl)cc1
• InChI: InChI=1S/C42H34Cl2N6O8/c1-3-57-40(53)24-14-12-23(13-15-24)38-36-27(25-8-4-6-10-29(25)46-36)17-33(49(38)34(51)18-43)42(55)58-22-48-20-31(45-21-48)39-37-28(26-9-5-7-11-30(26)47-37)16-32(41(54)56-2)50(39)35(52)19-44/h1,4-15,20-21,32-33,38-39,46-47H,16-19,22H2,2H3/p+1
• InChIKey: FLLKPFGCWUMAEN-UHFFFAOYSA-O
• XLogP: 4.55
• TPSA: 170.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	822.68
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 156794876) is methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is C#COC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC(C(=O)OC[n+]3c[nH]c(C4c5[nH]c6ccccc6c5CC(C(=O)OC)N4C(=O)CCl)c3)N2C(=O)CCl)cc1.

What is the InChIKey of methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The InChIKey is FLLKPFGCWUMAEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H34Cl2N6O8/c1-3-57-40(53)24-14-12-23(13-15-24)38-36-27(25-8-4-6-10-29(25)46-36)17-33(49(38)34(51)18-43)42(55)58-22-48-20-31(45-21-48)39-37-28(26-9-5-7-11-30(26)47-37)16-32(41(54)56-2)50(39)35(52)19-44/h1,4-15,20-21,32-33,38-39,46-47H,16-19,22H2,2H3/p+1.

What are the key properties of methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 822.68 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 156794876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).