methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C26H22N4O8 — CID 162665081

About methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 162665081) has the molecular formula C26H22N4O8 and a molecular weight of 518.48 g/mol. Its IUPAC name is methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 162665081
• Molecular Formula: C26H22N4O8
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.14
• IUPAC Name: methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• SMILES: COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)c2noc(C)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C26H22N4O8/c1-13-22(30(34)35)21(28-38-13)24(31)29-19(26(33)37-3)12-17-16-6-4-5-7-18(16)27-20(17)23(29)14-8-10-15(11-9-14)25(32)36-2/h4-11,19,23,27H,12H2,1-3H3/t19-,23+/m1/s1
• InChIKey: DVJHBYSSZLZVAO-XXBNENTESA-N
• XLogP: 3.49
• TPSA: 157.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 162665081) is methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)c2noc(C)c2[N+](=O)[O-])cc1.

What is the InChIKey of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The InChIKey is DVJHBYSSZLZVAO-XXBNENTESA-N. The full InChI is InChI=1S/C26H22N4O8/c1-13-22(30(34)35)21(28-38-13)24(31)29-19(26(33)37-3)12-17-16-6-4-5-7-18(16)27-20(17)23(29)14-8-10-15(11-9-14)25(32)36-2/h4-11,19,23,27H,12H2,1-3H3/t19-,23+/m1/s1.

What are the key properties of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 518.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 162665081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).