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

C25H28ClNO3 — CID 164583154

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

methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (PubChem CID 164583154) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• PubChem CID: 164583154
• Molecular Formula: C25H28ClNO3
• Molecular Weight: 425.96 g/mol
• Exact Mass: 425.18
• IUPAC Name: methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CCC=O
• InChI: InChI=1S/C25H28ClNO3/c1-30-23(29)25(27-21-9-4-8-20(26)17-21)13-11-24(12-14-25)19(7-5-15-28)16-18-6-2-3-10-22(18)24/h2-4,6,8-10,15,17,19,27H,5,7,11-14,16H2,1H3
• InChIKey: LHWAZIJKRWZREN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.96
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (CID 164583154) is methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

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

The canonical SMILES for methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CCC=O.

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

The InChIKey is LHWAZIJKRWZREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-30-23(29)25(27-21-9-4-8-20(26)17-21)13-11-24(12-14-25)19(7-5-15-28)16-18-6-2-3-10-22(18)24/h2-4,6,8-10,15,17,19,27H,5,7,11-14,16H2,1H3.

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

methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate has a molecular weight of 425.96 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 164583154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).