4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

C112H91F4N13O9 — CID 158195173

IUPAC4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)N=NC3.CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3cn[nH]c3cc2n1-c1ccc(F)cc1.Cc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ccc1F.[2H]c1c([2H])c(-c2c(C3CCOCC3)n(/[13CH]=[13CH]/[13CH]=[13C](/F)[13CH]=[13CH2])c3cc4c(cc23)CN=C4)c([2H])c([2H])c1C(=O)O
InChIInChI=1S/C30H24FN3O2.C28H25FN2O3.2C27H21FN4O2/c1-18-13-23(7-8-25(18)31)34-26-15-22-17-33-16-21(22)14-24(26)27(19-3-5-20(6-4-19)29(35)36)28(34)30(11-12-32)9-2-10-30;1-2-23(29)4-3-11-31-25-15-22-17-30-16-21(22)14-24(25)26(27(31)19-9-12-34-13-10-19)18-5-7-20(8-6-18)28(32)33;2*1-27(2,11-12-29)25-24(16-3-5-17(6-4-16)26(33)34)21-13-18-15-30-31-22(18)14-23(21)32(25)20-9-7-19(28)8-10-20/h3-8,13-15,17H,2,9-11,16H2,1H3,(H,35,36);2-8,11,14-15,17,19H,1,9-10,12-13,16H2,(H,32,33);3-10,13-14H,11,15H2,1-2H3,(H,33,34);3-10,13-15H,11H2,1-2H3,(H,30,31)(H,33,34)/b;11-3+,23-4+;;/i;1+1,2+1,3+1,4+1,5D,6D,7D,8D,11+1,23+1;;
InChIKeyGAGDRRAWJNEJHD-NBHCROTOSA-N
MW1849.01 g/mol
LogP26.18
Rot. Bonds21

About 4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 158195173) has the molecular formula C112H91F4N13O9 and a molecular weight of 1849.01 g/mol. Its IUPAC name is 4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID158195173
Molecular FormulaC112H91F4N13O9
Molecular Weight1849.01 g/mol
Exact Mass1847.75
IUPAC Name4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)N=NC3.CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3cn[nH]c3cc2n1-c1ccc(F)cc1.Cc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ccc1F.[2H]c1c([2H])c(-c2c(C3CCOCC3)n(/[13CH]=[13CH]/[13CH]=[13C](/F)[13CH]=[13CH2])c3cc4c(cc23)CN=C4)c([2H])c([2H])c1C(=O)O
InChIInChI=1S/C30H24FN3O2.C28H25FN2O3.2C27H21FN4O2/c1-18-13-23(7-8-25(18)31)34-26-15-22-17-33-16-21(22)14-24(26)27(19-3-5-20(6-4-19)29(35)36)28(34)30(11-12-32)9-2-10-30;1-2-23(29)4-3-11-31-25-15-22-17-30-16-21(22)14-24(25)26(27(31)19-9-12-34-13-10-19)18-5-7-20(8-6-18)28(32)33;2*1-27(2,11-12-29)25-24(16-3-5-17(6-4-16)26(33)34)21-13-18-15-30-31-22(18)14-23(21)32(25)20-9-7-19(28)8-10-20/h3-8,13-15,17H,2,9-11,16H2,1H3,(H,35,36);2-8,11,14-15,17,19H,1,9-10,12-13,16H2,(H,32,33);3-10,13-14H,11,15H2,1-2H3,(H,33,34);3-10,13-15H,11H2,1-2H3,(H,30,31)(H,33,34)/b;11-3+,23-4+;;/i;1+1,2+1,3+1,4+1,5D,6D,7D,8D,11+1,23+1;;
InChIKeyGAGDRRAWJNEJHD-NBHCROTOSA-N
XLogP26.18
TPSA327.64 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.01
LogP ≤ 526.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 158195173) is 4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)N=NC3.CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3cn[nH]c3cc2n1-c1ccc(F)cc1.Cc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ccc1F.[2H]c1c([2H])c(-c2c(C3CCOCC3)n(/[13CH]=[13CH]/[13CH]=[13C](/F)[13CH]=[13CH2])c3cc4c(cc23)CN=C4)c([2H])c([2H])c1C(=O)O.
What is the InChIKey of 4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is GAGDRRAWJNEJHD-NBHCROTOSA-N. The full InChI is InChI=1S/C30H24FN3O2.C28H25FN2O3.2C27H21FN4O2/c1-18-13-23(7-8-25(18)31)34-26-15-22-17-33-16-21(22)14-24(26)27(19-3-5-20(6-4-19)29(35)36)28(34)30(11-12-32)9-2-10-30;1-2-23(29)4-3-11-31-25-15-22-17-30-16-21(22)14-24(25)26(27(31)19-9-12-34-13-10-19)18-5-7-20(8-6-18)28(32)33;2*1-27(2,11-12-29)25-24(16-3-5-17(6-4-16)26(33)34)21-13-18-15-30-31-22(18)14-23(21)32(25)20-9-7-19(28)8-10-20/h3-8,13-15,17H,2,9-11,16H2,1H3,(H,35,36);2-8,11,14-15,17,19H,1,9-10,12-13,16H2,(H,32,33);3-10,13-14H,11,15H2,1-2H3,(H,33,34);3-10,13-15H,11H2,1-2H3,(H,30,31)(H,33,34)/b;11-3+,23-4+;;/i;1+1,2+1,3+1,4+1,5D,6D,7D,8D,11+1,23+1;;.
What are the key properties of 4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 1849.01 g/mol, XLogP of 26.18, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-1H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-7-(4-fluorophenyl)-3H-pyrrolo[3,2-f]indazol-5-yl]benzoic acid;2,3,5,6-tetradeuterio-4-[1-[(1E,3E)-4-fluoro(1,2,3,4,5,6-13C6)hexa-1,3,5-trienyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 158195173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).