methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

C32H33ClN2O4 — CID 164583184

About methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (PubChem CID 164583184) has the molecular formula C32H33ClN2O4 and a molecular weight of 545.08 g/mol. Its IUPAC name is methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• PubChem CID: 164583184
• Molecular Formula: C32H33ClN2O4
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.21
• IUPAC Name: methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CCCOc1ccnc2ccoc12
• InChI: InChI=1S/C32H33ClN2O4/c1-37-30(36)32(35-25-9-4-8-24(33)21-25)15-13-31(14-16-32)23(20-22-6-2-3-10-26(22)31)7-5-18-38-28-11-17-34-27-12-19-39-29(27)28/h2-4,6,8-12,17,19,21,23,35H,5,7,13-16,18,20H2,1H3
• InChIKey: ADHXBZYRJRQARF-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The IUPAC name of methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (CID 164583184) is methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

What is the SMILES notation for methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The canonical SMILES for methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CCCOc1ccnc2ccoc12.

What is the InChIKey of methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The InChIKey is ADHXBZYRJRQARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O4/c1-37-30(36)32(35-25-9-4-8-24(33)21-25)15-13-31(14-16-32)23(20-22-6-2-3-10-26(22)31)7-5-18-38-28-11-17-34-27-12-19-39-29(27)28/h2-4,6,8-12,17,19,21,23,35H,5,7,13-16,18,20H2,1H3.

What are the key properties of methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate has a molecular weight of 545.08 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 164583184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).