benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate

C32H29N3O8 — CID 58619978

About benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate

benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 58619978) has the molecular formula C32H29N3O8 and a molecular weight of 583.60 g/mol. Its IUPAC name is benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 58619978
• Molecular Formula: C32H29N3O8
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.20
• IUPAC Name: benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate
• SMILES: COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)[C@H]1COCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H29N3O8/c1-39-31(37)24-14-22-21-9-5-6-10-23(21)33-28(22)29(20-11-12-26-27(13-20)43-18-42-26)35(24)30(36)25-16-40-17-34(25)32(38)41-15-19-7-3-2-4-8-19/h2-13,24-25,29,33H,14-18H2,1H3/t24-,25-,29-/m1/s1
• InChIKey: VIEXDVUKCCUFOE-ITLAICGJSA-N
• XLogP: 3.91
• TPSA: 119.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate (CID 58619978) is benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)[C@H]1COCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is VIEXDVUKCCUFOE-ITLAICGJSA-N. The full InChI is InChI=1S/C32H29N3O8/c1-39-31(37)24-14-22-21-9-5-6-10-23(21)33-28(22)29(20-11-12-26-27(13-20)43-18-42-26)35(24)30(36)25-16-40-17-34(25)32(38)41-15-19-7-3-2-4-8-19/h2-13,24-25,29,33H,14-18H2,1H3/t24-,25-,29-/m1/s1.

What are the key properties of benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate?

benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 583.60 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58619978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).