2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid)

C108H110F6N10O12 — CID 159650832

About 2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid)

2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid) (PubChem CID 159650832) has the molecular formula C108H110F6N10O12 and a molecular weight of 1854.11 g/mol. Its IUPAC name is 2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid).

Molecular Properties

• Compound Name: 2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid)
• PubChem CID: 159650832
• Molecular Formula: C108H110F6N10O12
• Molecular Weight: 1854.11 g/mol
• Exact Mass: 1852.82
• IUPAC Name: 2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid)
• SMILES: Cc1c(C2CCC(N(C)C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(N(C)C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(CCC(=O)N2CC=C(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cc1ccc(CCC(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1
• InChI: InChI=1S/2C28H28FN3O3.C26H28F2N2O3.C26H26F2N2O3/c2*1-17-27(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;2*1-16-3-4-18(22(28)13-16)5-8-24(31)29-11-9-19(10-12-29)26-17(2)30(15-25(32)33)23-7-6-20(27)14-21(23)26/h2*3-6,9-10,13-15,19,21H,7-8,11-12,16H2,1-2H3,(H,33,34);3-4,6-7,13-14,19H,5,8-12,15H2,1-2H3,(H,32,33);3-4,6-7,9,13-14H,5,8,10-12,15H2,1-2H3,(H,32,33)
• InChIKey: MRNWRUHRARVXHJ-UHFFFAOYSA-N
• XLogP: 20.87
• TPSA: 275.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1854.11
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid)?

The IUPAC name of 2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid) (CID 159650832) is 2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid).

What is the SMILES notation for 2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid)?

The canonical SMILES for 2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid) is Cc1c(C2CCC(N(C)C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(N(C)C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(CCC(=O)N2CC=C(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cc1ccc(CCC(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.

What is the InChIKey of 2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid)?

The InChIKey is MRNWRUHRARVXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H28FN3O3.C26H28F2N2O3.C26H26F2N2O3/c2*1-17-27(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;2*1-16-3-4-18(22(28)13-16)5-8-24(31)29-11-9-19(10-12-29)26-17(2)30(15-25(32)33)23-7-6-20(27)14-21(23)26/h2*3-6,9-10,13-15,19,21H,7-8,11-12,16H2,1-2H3,(H,33,34);3-4,6-7,13-14,19H,5,8-12,15H2,1-2H3,(H,32,33);3-4,6-7,9,13-14H,5,8,10-12,15H2,1-2H3,(H,32,33).

What are the key properties of 2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid)?

2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid) has a molecular weight of 1854.11 g/mol, XLogP of 20.87, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid) is sourced from PubChem (CID 159650832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).