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

C33H35N3O4Si — CID 176853275

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

methyl 1-[4-(6-propan-2-yloxy-3-pyridinyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 176853275) has the molecular formula C33H35N3O4Si and a molecular weight of 565.75 g/mol. Its IUPAC name is methyl 1-[4-(6-propan-2-yloxy-3-pyridinyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-(6-propan-2-yloxy-3-pyridinyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 176853275
• Molecular Formula: C33H35N3O4Si
• Molecular Weight: 565.75 g/mol
• Exact Mass: 565.24
• IUPAC Name: methyl 1-[4-(6-propan-2-yloxy-3-pyridinyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(-c3ccc(OC(C)C)nc3)cc2)N1C(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C33H35N3O4Si/c1-21(2)40-29-16-15-24(20-34-29)22-11-13-23(14-12-22)32-31-26(25-9-7-8-10-27(25)35-31)19-28(33(38)39-3)36(32)30(37)17-18-41(4,5)6/h7-16,20-21,28,32,35H,19H2,1-6H3
• InChIKey: VRXODWCLZOQCCA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.75
LogP ≤ 5	5.91
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 1-[4-(6-propan-2-yloxy-3-pyridinyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl 1-[4-(6-propan-2-yloxy-3-pyridinyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 176853275) is methyl 1-[4-(6-propan-2-yloxy-3-pyridinyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

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

The canonical SMILES for methyl 1-[4-(6-propan-2-yloxy-3-pyridinyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(-c3ccc(OC(C)C)nc3)cc2)N1C(=O)C#C[Si](C)(C)C.

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

The InChIKey is VRXODWCLZOQCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4Si/c1-21(2)40-29-16-15-24(20-34-29)22-11-13-23(14-12-22)32-31-26(25-9-7-8-10-27(25)35-31)19-28(33(38)39-3)36(32)30(37)17-18-41(4,5)6/h7-16,20-21,28,32,35H,19H2,1-6H3.

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

methyl 1-[4-(6-propan-2-yloxy-3-pyridinyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 565.75 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-(6-propan-2-yloxy-3-pyridinyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 176853275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).