3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid

C113H115F4N13O12S — CID 157162996

About 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid

3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 157162996) has the molecular formula C113H115F4N13O12S and a molecular weight of 1955.30 g/mol. Its IUPAC name is 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid
• PubChem CID: 157162996
• Molecular Formula: C113H115F4N13O12S
• Molecular Weight: 1955.30 g/mol
• Exact Mass: 1953.84
• IUPAC Name: 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid
• SMILES: CC(C)c1c(CCC(=O)O)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.CC1(c2c(S(C)(=O)=O)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)COC1.CCCn1c(C2CCOCC2)c(C2CC3(CC(C(=O)O)C3)C2)c2cc3c(cc21)C=NC3.Cc1cc(-n2c(C(C)C)c(CCC(=O)O)c3cc4c(cnn4C)cc32)ccc1F.O=C(O)CCc1c(C2CNC2)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3
• InChI: InChI=1S/C26H32N2O3.C23H24FN3O2.C22H20FN3O2.C21H20FN3O2.C21H19FN2O3S/c1-2-5-28-22-9-18-15-27-14-17(18)8-21(22)23(24(28)16-3-6-31-7-4-16)19-10-26(11-19)12-20(13-26)25(29)30;1-13(2)23-17(6-8-22(28)29)18-11-20-15(12-25-26(20)4)10-21(18)27(23)16-5-7-19(24)14(3)9-16;23-16-1-3-17(4-2-16)26-20-8-14-10-24-9-13(14)7-19(20)18(5-6-21(27)28)22(26)15-11-25-12-15;1-12(2)21-16-10-17-13(11-23-24-17)9-19(16)25(18(21)7-8-20(26)27)15-5-3-14(22)4-6-15;1-21(11-27-12-21)20-19(28(2,25)26)17-7-13-9-23-10-14(13)8-18(17)24(20)16-5-3-15(22)4-6-16/h8-9,15-16,19-20H,2-7,10-14H2,1H3,(H,29,30);5,7,9-13H,6,8H2,1-4H3,(H,28,29);1-4,7-8,10,15,25H,5-6,9,11-12H2,(H,27,28);3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27);3-8,10H,9,11-12H2,1-2H3
• InChIKey: AMOUWQXOXFGFAD-UHFFFAOYSA-N
• XLogP: 21.93
• TPSA: 322.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1955.30
LogP ≤ 5	21.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid?

The IUPAC name of 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid (CID 157162996) is 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid.

What is the SMILES notation for 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid?

The canonical SMILES for 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid is CC(C)c1c(CCC(=O)O)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.CC1(c2c(S(C)(=O)=O)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)COC1.CCCn1c(C2CCOCC2)c(C2CC3(CC(C(=O)O)C3)C2)c2cc3c(cc21)C=NC3.Cc1cc(-n2c(C(C)C)c(CCC(=O)O)c3cc4c(cnn4C)cc32)ccc1F.O=C(O)CCc1c(C2CNC2)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3.

What is the InChIKey of 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid?

The InChIKey is AMOUWQXOXFGFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3.C23H24FN3O2.C22H20FN3O2.C21H20FN3O2.C21H19FN2O3S/c1-2-5-28-22-9-18-15-27-14-17(18)8-21(22)23(24(28)16-3-6-31-7-4-16)19-10-26(11-19)12-20(13-26)25(29)30;1-13(2)23-17(6-8-22(28)29)18-11-20-15(12-25-26(20)4)10-21(18)27(23)16-5-7-19(24)14(3)9-16;23-16-1-3-17(4-2-16)26-20-8-14-10-24-9-13(14)7-19(20)18(5-6-21(27)28)22(26)15-11-25-12-15;1-12(2)21-16-10-17-13(11-23-24-17)9-19(16)25(18(21)7-8-20(26)27)15-5-3-14(22)4-6-15;1-21(11-27-12-21)20-19(28(2,25)26)17-7-13-9-23-10-14(13)8-18(17)24(20)16-5-3-15(22)4-6-16/h8-9,15-16,19-20H,2-7,10-14H2,1H3,(H,29,30);5,7,9-13H,6,8H2,1-4H3,(H,28,29);1-4,7-8,10,15,25H,5-6,9,11-12H2,(H,27,28);3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27);3-8,10H,9,11-12H2,1-2H3.

What are the key properties of 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid?

3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 1955.30 g/mol, XLogP of 21.93, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azetidin-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid;1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-3-methylsulfonyl-5H-pyrrolo[3,4-f]indole;3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid;6-[2-(oxan-4-yl)-1-propyl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 157162996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).