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

C35H40ClFN2O3 — CID 164582456

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

(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582456) has the molecular formula C35H40ClFN2O3 and a molecular weight of 591.17 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 164582456
• Molecular Formula: C35H40ClFN2O3
• Molecular Weight: 591.17 g/mol
• Exact Mass: 590.27
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@@H](C)CC[C@H]2F)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C35H40ClFN2O3/c1-22(21-42-30-12-17-38-32-29(37)11-10-23(2)31(30)32)18-25-19-24-6-3-4-9-28(24)34(25)13-15-35(16-14-34,33(40)41)39-27-8-5-7-26(36)20-27/h3-9,12,17,20,22-23,25,29,39H,10-11,13-16,18-19,21H2,1-2H3,(H,40,41)/t22-,23+,25+,29-,34?,35?/m1/s1
• InChIKey: VQNYQXQZWCKUOC-XBWDUKMCSA-N
• XLogP: 8.67
• 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	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582456) is (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

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

The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@@H](C)CC[C@H]2F)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

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

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

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

(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 591.17 g/mol, XLogP of 8.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).