2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride

C107H106Cl3F4N13O11 — CID 158771150

About 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride

2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride (PubChem CID 158771150) has the molecular formula C107H106Cl3F4N13O11 and a molecular weight of 1932.46 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride
• PubChem CID: 158771150
• Molecular Formula: C107H106Cl3F4N13O11
• Molecular Weight: 1932.46 g/mol
• Exact Mass: 1929.71
• IUPAC Name: 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride
• SMILES: Cc1c(C2=CCN(Nc3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(N(C)C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cccc4ncccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3ccnc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cl.Cl.Cl
• InChI: InChI=1S/C28H28FN3O3.2C27H26FN3O3.C25H23FN4O2.3ClH/c1-17-27(22-15-20(29)10-14-25(22)32(17)16-26(33)34)19-7-11-21(12-8-19)31(2)28(35)24-13-9-18-5-3-4-6-23(18)30-24;1-16-26(22-14-18(28)9-12-24(22)31(16)15-25(32)33)17-7-10-19(11-8-17)30-27(34)21-4-2-6-23-20(21)5-3-13-29-23;1-16-26(22-14-18(28)8-11-24(22)31(16)15-25(32)33)17-6-9-19(10-7-17)30-27(34)21-12-13-29-23-5-3-2-4-20(21)23;1-16-25(20-14-19(26)7-8-22(20)30(16)15-24(31)32)18-10-12-29(13-11-18)28-23-9-6-17-4-2-3-5-21(17)27-23;;;/h3-6,9-10,13-15,19,21H,7-8,11-12,16H2,1-2H3,(H,33,34);2-6,9,12-14,17,19H,7-8,10-11,15H2,1H3,(H,30,34)(H,32,33);2-5,8,11-14,17,19H,6-7,9-10,15H2,1H3,(H,30,34)(H,32,33);2-10,14H,11-13,15H2,1H3,(H,27,28)(H,31,32);3*1H
• InChIKey: PDZZCPPBYUXPGL-UHFFFAOYSA-N
• XLogP: 21.98
• TPSA: 314.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1932.46
LogP ≤ 5	21.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride?

The IUPAC name of 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride (CID 158771150) is 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride.

What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride?

The canonical SMILES for 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride is Cc1c(C2=CCN(Nc3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(N(C)C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cccc4ncccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3ccnc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cl.Cl.Cl.

What is the InChIKey of 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride?

The InChIKey is PDZZCPPBYUXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3.2C27H26FN3O3.C25H23FN4O2.3ClH/c1-17-27(22-15-20(29)10-14-25(22)32(17)16-26(33)34)19-7-11-21(12-8-19)31(2)28(35)24-13-9-18-5-3-4-6-23(18)30-24;1-16-26(22-14-18(28)9-12-24(22)31(16)15-25(32)33)17-7-10-19(11-8-17)30-27(34)21-4-2-6-23-20(21)5-3-13-29-23;1-16-26(22-14-18(28)8-11-24(22)31(16)15-25(32)33)17-6-9-19(10-7-17)30-27(34)21-12-13-29-23-5-3-2-4-20(21)23;1-16-25(20-14-19(26)7-8-22(20)30(16)15-24(31)32)18-10-12-29(13-11-18)28-23-9-6-17-4-2-3-5-21(17)27-23;;;/h3-6,9-10,13-15,19,21H,7-8,11-12,16H2,1-2H3,(H,33,34);2-6,9,12-14,17,19H,7-8,10-11,15H2,1H3,(H,30,34)(H,32,33);2-5,8,11-14,17,19H,6-7,9-10,15H2,1H3,(H,30,34)(H,32,33);2-10,14H,11-13,15H2,1H3,(H,27,28)(H,31,32);3*1H.

What are the key properties of 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride?

2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride has a molecular weight of 1932.46 g/mol, XLogP of 21.98, 20 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylamino)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;trihydrochloride is sourced from PubChem (CID 158771150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).