(2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C35H40ClFN2O3 — CID 171918523

About (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 171918523) has the molecular formula C35H40ClFN2O3 and a molecular weight of 591.17 g/mol. Its IUPAC name is (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 171918523
• Molecular Formula: C35H40ClFN2O3
• Molecular Weight: 591.17 g/mol
• Exact Mass: 590.27
• IUPAC Name: (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@@H]1Cc2cc(F)ccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C35H40ClFN2O3/c1-22(21-42-31-11-16-38-30-8-3-5-23(2)32(30)31)17-25-18-24-19-27(37)9-10-29(24)34(25)12-14-35(15-13-34,33(40)41)39-28-7-4-6-26(36)20-28/h4,6-7,9-11,16,19-20,22-23,25,39H,3,5,8,12-15,17-18,21H2,1-2H3,(H,40,41)/t22-,23-,25-,34?,35?/m1/s1
• InChIKey: WVONBXCFRYFNRS-ZRAHOANBSA-N
• XLogP: 8.34
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.17
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 171918523) is (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@@H]1Cc2cc(F)ccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is WVONBXCFRYFNRS-ZRAHOANBSA-N. The full InChI is InChI=1S/C35H40ClFN2O3/c1-22(21-42-31-11-16-38-30-8-3-5-23(2)32(30)31)17-25-18-24-19-27(37)9-10-29(24)34(25)12-14-35(15-13-34,33(40)41)39-28-7-4-6-26(36)20-28/h4,6-7,9-11,16,19-20,22-23,25,39H,3,5,8,12-15,17-18,21H2,1-2H3,(H,40,41)/t22-,23-,25-,34?,35?/m1/s1.

What are the key properties of (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

(2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 591.17 g/mol, XLogP of 8.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 171918523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).