methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C32H36N2O6 — CID 4519156

About methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 4519156) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 4519156
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• SMILES: CCCCCCc1c(C)c2ccc(OCC(=O)N3Cc4[nH]c5ccccc5c4CC3C(=O)OC)c(C)c2oc1=O
• InChI: InChI=1S/C32H36N2O6/c1-5-6-7-8-11-22-19(2)21-14-15-28(20(3)30(21)40-31(22)36)39-18-29(35)34-17-26-24(16-27(34)32(37)38-4)23-12-9-10-13-25(23)33-26/h9-10,12-15,27,33H,5-8,11,16-18H2,1-4H3
• InChIKey: SPMBABNDYGLJGZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 101.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.52
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 4519156) is methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CCCCCCc1c(C)c2ccc(OCC(=O)N3Cc4[nH]c5ccccc5c4CC3C(=O)OC)c(C)c2oc1=O.

What is the InChIKey of methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The InChIKey is SPMBABNDYGLJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-5-6-7-8-11-22-19(2)21-14-15-28(20(3)30(21)40-31(22)36)39-18-29(35)34-17-26-24(16-27(34)32(37)38-4)23-12-9-10-13-25(23)33-26/h9-10,12-15,27,33H,5-8,11,16-18H2,1-4H3.

What are the key properties of methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 4519156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).