(2S)-1'-(3-chloro-5-fluoroanilino)-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 164582852

About (2S)-1'-(3-chloro-5-fluoroanilino)-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

(2S)-1'-(3-chloro-5-fluoroanilino)-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 164582852) has the molecular formula C35H40ClFN2O3 and a molecular weight of 591.17 g/mol. Its IUPAC name is (2S)-1'-(3-chloro-5-fluoroanilino)-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: (2S)-1'-(3-chloro-5-fluoroanilino)-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: 164582852
• Molecular Formula: C35H40ClFN2O3
• Molecular Weight: 591.17 g/mol
• Exact Mass: 590.27
• IUPAC Name: (2S)-1'-(3-chloro-5-fluoroanilino)-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]1Cc2ccccc2C12CCC(Nc1cc(F)cc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C35H40ClFN2O3/c1-22(21-42-31-10-15-38-30-9-5-6-23(2)32(30)31)16-25-17-24-7-3-4-8-29(24)34(25)11-13-35(14-12-34,33(40)41)39-28-19-26(36)18-27(37)20-28/h3-4,7-8,10,15,18-20,22-23,25,39H,5-6,9,11-14,16-17,21H2,1-2H3,(H,40,41)/t22-,23-,25+,34?,35?/m1/s1
• InChIKey: FAOJZMYLKWIVEA-WCZZZPSJSA-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 (2S)-1'-(3-chloro-5-fluoroanilino)-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 (2S)-1'-(3-chloro-5-fluoroanilino)-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 164582852) is (2S)-1'-(3-chloro-5-fluoroanilino)-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 (2S)-1'-(3-chloro-5-fluoroanilino)-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 (2S)-1'-(3-chloro-5-fluoroanilino)-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]1Cc2ccccc2C12CCC(Nc1cc(F)cc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of (2S)-1'-(3-chloro-5-fluoroanilino)-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 FAOJZMYLKWIVEA-WCZZZPSJSA-N. The full InChI is InChI=1S/C35H40ClFN2O3/c1-22(21-42-31-10-15-38-30-9-5-6-23(2)32(30)31)16-25-17-24-7-3-4-8-29(24)34(25)11-13-35(14-12-34,33(40)41)39-28-19-26(36)18-27(37)20-28/h3-4,7-8,10,15,18-20,22-23,25,39H,5-6,9,11-14,16-17,21H2,1-2H3,(H,40,41)/t22-,23-,25+,34?,35?/m1/s1.

What are the key properties of (2S)-1'-(3-chloro-5-fluoroanilino)-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?

(2S)-1'-(3-chloro-5-fluoroanilino)-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 (2S)-1'-(3-chloro-5-fluoroanilino)-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 164582852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).