2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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

C81H78F3N9O9 — CID 160647983

About 2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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-[4-(quinoline-3-carbonylamino)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 (PubChem CID 160647983) has the molecular formula C81H78F3N9O9 and a molecular weight of 1378.56 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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
• PubChem CID: 160647983
• Molecular Formula: C81H78F3N9O9
• Molecular Weight: 1378.56 g/mol
• Exact Mass: 1377.59
• IUPAC Name: 2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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
• SMILES: Cc1c(C2CCC(NC(=O)c3cccc4ncccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3ccnc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cnc4ccccc4c3)CC2)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/3C27H26FN3O3/c1-16-26(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(22-13-20(28)8-11-24(22)31(16)15-25(32)33)17-6-9-21(10-7-17)30-27(34)19-12-18-4-2-3-5-23(18)29-14-19;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/h2-6,9,12-14,17,19H,7-8,10-11,15H2,1H3,(H,30,34)(H,32,33);2-5,8,11-14,17,21H,6-7,9-10,15H2,1H3,(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)
• InChIKey: RKASLMBANRQAQD-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 252.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.56
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-(quinoline-3-carbonylamino)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?

The IUPAC name of 2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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 (CID 160647983) is 2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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.

What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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?

The canonical SMILES for 2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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 is Cc1c(C2CCC(NC(=O)c3cccc4ncccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3ccnc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cnc4ccccc4c3)CC2)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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?

The InChIKey is RKASLMBANRQAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H26FN3O3/c1-16-26(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(22-13-20(28)8-11-24(22)31(16)15-25(32)33)17-6-9-21(10-7-17)30-27(34)19-12-18-4-2-3-5-23(18)29-14-19;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/h2-6,9,12-14,17,19H,7-8,10-11,15H2,1H3,(H,30,34)(H,32,33);2-5,8,11-14,17,21H,6-7,9-10,15H2,1H3,(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).

What are the key properties of 2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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-[4-(quinoline-3-carbonylamino)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 has a molecular weight of 1378.56 g/mol, XLogP of 15.53, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)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 is sourced from PubChem (CID 160647983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).