1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C33H37ClN2O3 — CID 164582101

About 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582101) has the molecular formula C33H37ClN2O3 and a molecular weight of 545.12 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 164582101
• Molecular Formula: C33H37ClN2O3
• Molecular Weight: 545.12 g/mol
• Exact Mass: 544.25
• IUPAC Name: 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: CC1CCc2nccc(OCCCC3Cc4ccccc4C34CCC(Nc3cccc(Cl)c3)(C(=O)O)CC4)c21
• InChI: InChI=1S/C33H37ClN2O3/c1-22-11-12-28-30(22)29(13-18-35-28)39-19-5-7-24-20-23-6-2-3-10-27(23)32(24)14-16-33(17-15-32,31(37)38)36-26-9-4-8-25(34)21-26/h2-4,6,8-10,13,18,21-22,24,36H,5,7,11-12,14-17,19-20H2,1H3,(H,37,38)
• InChIKey: KBOHAFUVGXMRDO-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.12
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582101) is 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is CC1CCc2nccc(OCCCC3Cc4ccccc4C34CCC(Nc3cccc(Cl)c3)(C(=O)O)CC4)c21.

What is the InChIKey of 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is KBOHAFUVGXMRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O3/c1-22-11-12-28-30(22)29(13-18-35-28)39-19-5-7-24-20-23-6-2-3-10-27(23)32(24)14-16-33(17-15-32,31(37)38)36-26-9-4-8-25(34)21-26/h2-4,6,8-10,13,18,21-22,24,36H,5,7,11-12,14-17,19-20H2,1H3,(H,37,38).

What are the key properties of 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 545.12 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).