methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C27H34N2O2Si — CID 42604682

About methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 42604682) has the molecular formula C27H34N2O2Si and a molecular weight of 446.67 g/mol. Its IUPAC name is methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 42604682
• Molecular Formula: C27H34N2O2Si
• Molecular Weight: 446.67 g/mol
• Exact Mass: 446.24
• IUPAC Name: methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
• SMILES: C=C(CC1c2c(c3ccccc3n2Cc2ccccc2)CCN1C(=O)OC)C[Si](C)(C)C
• InChI: InChI=1S/C27H34N2O2Si/c1-20(19-32(3,4)5)17-25-26-23(15-16-28(25)27(30)31-2)22-13-9-10-14-24(22)29(26)18-21-11-7-6-8-12-21/h6-14,25H,1,15-19H2,2-5H3
• InChIKey: XMNFRMAGIZOZHI-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.67
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 42604682) is methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is C=C(CC1c2c(c3ccccc3n2Cc2ccccc2)CCN1C(=O)OC)C[Si](C)(C)C.

What is the InChIKey of methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

The InChIKey is XMNFRMAGIZOZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2Si/c1-20(19-32(3,4)5)17-25-26-23(15-16-28(25)27(30)31-2)22-13-9-10-14-24(22)29(26)18-21-11-7-6-8-12-21/h6-14,25H,1,15-19H2,2-5H3.

What are the key properties of methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 446.67 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 42604682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).