[2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate

C36H36N4O4 — CID 163442595

About [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate

[2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate (PubChem CID 163442595) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate
• PubChem CID: 163442595
• Molecular Formula: C36H36N4O4
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.27
• IUPAC Name: [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate
• SMILES: COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(C)ccc21)c1ccc(OC(C)=O)c(OC)c1)=NCC3
• InChI: InChI=1S/C36H36N4O4/c1-20-5-8-25-27-11-13-37-31(35(27)39-29(25)15-20)16-23(22-6-10-33(44-21(2)41)34(18-22)43-4)17-32-36-28(12-14-38-32)26-9-7-24(42-3)19-30(26)40-36/h5-10,15,18-19,23,39-40H,11-14,16-17H2,1-4H3
• InChIKey: PSLMRYCUDMKSAH-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 101.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate?

The IUPAC name of [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate (CID 163442595) is [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate.

What is the SMILES notation for [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate?

The canonical SMILES for [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate is COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(C)ccc21)c1ccc(OC(C)=O)c(OC)c1)=NCC3.

What is the InChIKey of [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate?

The InChIKey is PSLMRYCUDMKSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4/c1-20-5-8-25-27-11-13-37-31(35(27)39-29(25)15-20)16-23(22-6-10-33(44-21(2)41)34(18-22)43-4)17-32-36-28(12-14-38-32)26-9-7-24(42-3)19-30(26)40-36/h5-10,15,18-19,23,39-40H,11-14,16-17H2,1-4H3.

What are the key properties of [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate?

[2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate has a molecular weight of 588.71 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[1-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-3-(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]phenyl] acetate is sourced from PubChem (CID 163442595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).