methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate

C27H30ClNO4 — CID 175770061

About methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate

methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 175770061) has the molecular formula C27H30ClNO4 and a molecular weight of 467.99 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• PubChem CID: 175770061
• Molecular Formula: C27H30ClNO4
• Molecular Weight: 467.99 g/mol
• Exact Mass: 467.19
• IUPAC Name: methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)CO)=Cc1ccc(C=O)cc12
• InChI: InChI=1S/C27H30ClNO4/c1-18(16-30)12-21-14-20-7-6-19(17-31)13-24(20)26(21)8-10-27(11-9-26,25(32)33-2)29-23-5-3-4-22(28)15-23/h3-7,13-15,17-18,29-30H,8-12,16H2,1-2H3/t18-,26?,27?/m1/s1
• InChIKey: GDYMYWGBMNDCEJ-KDHHWIPNSA-N
• XLogP: 5.40
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.99
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The IUPAC name of methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 175770061) is methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

What is the SMILES notation for methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The canonical SMILES for methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)CO)=Cc1ccc(C=O)cc12.

What is the InChIKey of methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The InChIKey is GDYMYWGBMNDCEJ-KDHHWIPNSA-N. The full InChI is InChI=1S/C27H30ClNO4/c1-18(16-30)12-21-14-20-7-6-19(17-31)13-24(20)26(21)8-10-27(11-9-26,25(32)33-2)29-23-5-3-4-22(28)15-23/h3-7,13-15,17-18,29-30H,8-12,16H2,1-2H3/t18-,26?,27?/m1/s1.

What are the key properties of methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 467.99 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 175770061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).