methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C39H38N2O5Si — CID 176853248

About methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 176853248) has the molecular formula C39H38N2O5Si and a molecular weight of 642.83 g/mol. Its IUPAC name is methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 176853248
• Molecular Formula: C39H38N2O5Si
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.25
• IUPAC Name: methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• SMILES: COC(=O)C1Cc2c([nH]c3ccc(-c4ccc(OC)cc4)cc23)C(c2ccc(-c3ccc(OC)cc3)cc2)N1C(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C39H38N2O5Si/c1-44-30-16-11-26(12-17-30)25-7-9-28(10-8-25)38-37-33(24-35(39(43)46-3)41(38)36(42)21-22-47(4,5)6)32-23-29(15-20-34(32)40-37)27-13-18-31(45-2)19-14-27/h7-20,23,35,38,40H,24H2,1-6H3
• InChIKey: ZNYQCWVIJGIDEB-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 80.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 176853248) is methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccc(-c4ccc(OC)cc4)cc23)C(c2ccc(-c3ccc(OC)cc3)cc2)N1C(=O)C#C[Si](C)(C)C.

What is the InChIKey of methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The InChIKey is ZNYQCWVIJGIDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O5Si/c1-44-30-16-11-26(12-17-30)25-7-9-28(10-8-25)38-37-33(24-35(39(43)46-3)41(38)36(42)21-22-47(4,5)6)32-23-29(15-20-34(32)40-37)27-13-18-31(45-2)19-14-27/h7-20,23,35,38,40H,24H2,1-6H3.

What are the key properties of methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 642.83 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 176853248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).