[(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane

C24H31NSi — CID 101257472

About [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane

[(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane (PubChem CID 101257472) has the molecular formula C24H31NSi and a molecular weight of 361.61 g/mol. Its IUPAC name is [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane.

Molecular Properties

• Compound Name: [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane
• PubChem CID: 101257472
• Molecular Formula: C24H31NSi
• Molecular Weight: 361.61 g/mol
• Exact Mass: 361.22
• IUPAC Name: [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane
• SMILES: Cn1cc([C@H]2C[C@H]3C[C@@H](/C2=C\C#C[Si](C)(C)C)C3(C)C)c2ccccc21
• InChI: InChI=1S/C24H31NSi/c1-24(2)17-14-20(18(22(24)15-17)11-9-13-26(4,5)6)21-16-25(3)23-12-8-7-10-19(21)23/h7-8,10-12,16-17,20,22H,14-15H2,1-6H3/b18-11-/t17-,20-,22-/m0/s1
• InChIKey: YYFQXLMSFMMGBL-XKOZXLOOSA-N
• XLogP: 6.14
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.61
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane?

The IUPAC name of [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane (CID 101257472) is [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane.

What is the SMILES notation for [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane?

The canonical SMILES for [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane is Cn1cc([C@H]2C[C@H]3C[C@@H](/C2=C\C#C[Si](C)(C)C)C3(C)C)c2ccccc21.

What is the InChIKey of [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane?

The InChIKey is YYFQXLMSFMMGBL-XKOZXLOOSA-N. The full InChI is InChI=1S/C24H31NSi/c1-24(2)17-14-20(18(22(24)15-17)11-9-13-26(4,5)6)21-16-25(3)23-12-8-7-10-19(21)23/h7-8,10-12,16-17,20,22H,14-15H2,1-6H3/b18-11-/t17-,20-,22-/m0/s1.

What are the key properties of [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane?

[(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane has a molecular weight of 361.61 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane is sourced from PubChem (CID 101257472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).