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

C37H44ClFN2O4 — CID 175770067

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

(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]-5-[(1R)-1-hydroxyethyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 175770067) has the molecular formula C37H44ClFN2O4 and a molecular weight of 635.22 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]-5-[(1R)-1-hydroxyethyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]-5-[(1R)-1-hydroxyethyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 175770067
• Molecular Formula: C37H44ClFN2O4
• Molecular Weight: 635.22 g/mol
• Exact Mass: 634.30
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]-5-[(1R)-1-hydroxyethyl]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]1Cc2ccc([C@@H](C)O)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C37H44ClFN2O4/c1-22(21-45-32-11-16-40-34-31(39)10-7-23(2)33(32)34)17-27-18-26-9-8-25(24(3)42)19-30(26)36(27)12-14-37(15-13-36,35(43)44)41-29-6-4-5-28(38)20-29/h4-6,8-9,11,16,19-20,22-24,27,31,41-42H,7,10,12-15,17-18,21H2,1-3H3,(H,43,44)/t22-,23-,24-,27+,31-,36?,37?/m1/s1
• InChIKey: SKQQEXIREXKKEX-LBUXPIBKSA-N
• XLogP: 8.72
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.22
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]-5-[(1R)-1-hydroxyethyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 175770067) is (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]-5-[(1R)-1-hydroxyethyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

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

The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]-5-[(1R)-1-hydroxyethyl]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]1Cc2ccc([C@@H](C)O)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

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

The InChIKey is SKQQEXIREXKKEX-LBUXPIBKSA-N. The full InChI is InChI=1S/C37H44ClFN2O4/c1-22(21-45-32-11-16-40-34-31(39)10-7-23(2)33(32)34)17-27-18-26-9-8-25(24(3)42)19-30(26)36(27)12-14-37(15-13-36,35(43)44)41-29-6-4-5-28(38)20-29/h4-6,8-9,11,16,19-20,22-24,27,31,41-42H,7,10,12-15,17-18,21H2,1-3H3,(H,43,44)/t22-,23-,24-,27+,31-,36?,37?/m1/s1.

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

(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]-5-[(1R)-1-hydroxyethyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 635.22 g/mol, XLogP of 8.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]-5-[(1R)-1-hydroxyethyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 175770067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).