(2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C33H35ClN2O3 — CID 164582862

About (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582862) has the molecular formula C33H35ClN2O3 and a molecular weight of 543.11 g/mol. Its IUPAC name is (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 164582862
• Molecular Formula: C33H35ClN2O3
• Molecular Weight: 543.11 g/mol
• Exact Mass: 542.23
• IUPAC Name: (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: Cc1ccc2[nH]ccc2c1OCCC[C@@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C33H35ClN2O3/c1-22-11-12-29-27(13-18-35-29)30(22)39-19-5-7-24-20-23-6-2-3-10-28(23)32(24)14-16-33(17-15-32,31(37)38)36-26-9-4-8-25(34)21-26/h2-4,6,8-13,18,21,24,35-36H,5,7,14-17,19-20H2,1H3,(H,37,38)/t24-,32?,33?/m1/s1
• InChIKey: BRBANBRINJHBGI-PHXRZEHOSA-N
• XLogP: 7.91
• TPSA: 74.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582862) is (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is Cc1ccc2[nH]ccc2c1OCCC[C@@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is BRBANBRINJHBGI-PHXRZEHOSA-N. The full InChI is InChI=1S/C33H35ClN2O3/c1-22-11-12-29-27(13-18-35-29)30(22)39-19-5-7-24-20-23-6-2-3-10-28(23)32(24)14-16-33(17-15-32,31(37)38)36-26-9-4-8-25(34)21-26/h2-4,6,8-13,18,21,24,35-36H,5,7,14-17,19-20H2,1H3,(H,37,38)/t24-,32?,33?/m1/s1.

What are the key properties of (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

(2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 543.11 g/mol, XLogP of 7.91, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).