methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

C29H38ClNO4Si — CID 164582026

About methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (PubChem CID 164582026) has the molecular formula C29H38ClNO4Si and a molecular weight of 528.17 g/mol. Its IUPAC name is methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• PubChem CID: 164582026
• Molecular Formula: C29H38ClNO4Si
• Molecular Weight: 528.17 g/mol
• Exact Mass: 527.23
• IUPAC Name: methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CC(C=O)CO[Si](C)(C)C
• InChI: InChI=1S/C29H38ClNO4Si/c1-34-27(33)29(31-25-10-7-9-24(30)18-25)14-12-28(13-15-29)23(17-22-8-5-6-11-26(22)28)16-21(19-32)20-35-36(2,3)4/h5-11,18-19,21,23,31H,12-17,20H2,1-4H3
• InChIKey: FOWQDOQDDXXABQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.17
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The IUPAC name of methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (CID 164582026) is methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

What is the SMILES notation for methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The canonical SMILES for methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CC(C=O)CO[Si](C)(C)C.

What is the InChIKey of methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The InChIKey is FOWQDOQDDXXABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClNO4Si/c1-34-27(33)29(31-25-10-7-9-24(30)18-25)14-12-28(13-15-29)23(17-22-8-5-6-11-26(22)28)16-21(19-32)20-35-36(2,3)4/h5-11,18-19,21,23,31H,12-17,20H2,1-4H3.

What are the key properties of methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate has a molecular weight of 528.17 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 164582026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).