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

C27H31N3O3Si — CID 176853276

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

methyl (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 176853276) has the molecular formula C27H31N3O3Si and a molecular weight of 473.65 g/mol. Its IUPAC name is methyl (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 176853276
• Molecular Formula: C27H31N3O3Si
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.21
• IUPAC Name: methyl (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• SMILES: COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N(C)C)cc2)N1C(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C27H31N3O3Si/c1-29(2)19-13-11-18(12-14-19)26-25-21(20-9-7-8-10-22(20)28-25)17-23(27(32)33-3)30(26)24(31)15-16-34(4,5)6/h7-14,23,26,28H,17H2,1-6H3/t23-,26-/m1/s1
• InChIKey: UAZRMDPXZBRPSH-ZEQKJWHPSA-N
• XLogP: 4.13
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', '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 (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 176853276) is methyl (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

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

The canonical SMILES for methyl (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N(C)C)cc2)N1C(=O)C#C[Si](C)(C)C.

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

The InChIKey is UAZRMDPXZBRPSH-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H31N3O3Si/c1-29(2)19-13-11-18(12-14-19)26-25-21(20-9-7-8-10-22(20)28-25)17-23(27(32)33-3)30(26)24(31)15-16-34(4,5)6/h7-14,23,26,28H,17H2,1-6H3/t23-,26-/m1/s1.

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

methyl (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 473.65 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 176853276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).