methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C33H30N2O6 — CID 3771711

About methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 3771711) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 3771711
• Molecular Formula: C33H30N2O6
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.21
• IUPAC Name: methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12
• InChI: InChI=1S/C33H30N2O6/c1-19-13-28(31-20(2)23(32(37)41-29(31)14-19)15-21-9-5-4-6-10-21)40-18-30(36)35-17-26-24(16-27(35)33(38)39-3)22-11-7-8-12-25(22)34-26/h4-14,27,34H,15-18H2,1-3H3
• InChIKey: HQOZIABDJKZPOT-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 101.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 3771711) is methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12.

What is the InChIKey of methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The InChIKey is HQOZIABDJKZPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-19-13-28(31-20(2)23(32(37)41-29(31)14-19)15-21-9-5-4-6-10-21)40-18-30(36)35-17-26-24(16-27(35)33(38)39-3)22-11-7-8-12-25(22)34-26/h4-14,27,34H,15-18H2,1-3H3.

What are the key properties of methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 550.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 3771711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).