4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

C80H62F5N7O9S — CID 157357374

IUPAC4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-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)C=NC3.CC(C)(COC(F)F)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CS(=O)(=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C28H23F3N2O3.C28H22FN3O2.C24H17FN2O4S/c1-28(2,15-36-27(30)31)25-24(16-3-5-17(6-4-16)26(34)35)22-11-18-13-32-14-19(18)12-23(22)33(25)21-9-7-20(29)8-10-21;1-28(2,11-12-30)26-25(17-3-5-18(6-4-17)27(33)34)23-13-19-15-31-16-20(19)14-24(23)32(26)22-9-7-21(29)8-10-22;1-32(30,31)23-22(14-2-4-15(5-3-14)24(28)29)20-10-16-12-26-13-17(16)11-21(20)27(23)19-8-6-18(25)7-9-19/h3-12,14,27H,13,15H2,1-2H3,(H,34,35);3-10,13-14,16H,11,15H2,1-2H3,(H,33,34);2-11,13H,12H2,1H3,(H,28,29)
InChIKeyBIGAVKMVFOHBNN-UHFFFAOYSA-N
MW1392.47 g/mol
LogP17.31
Rot. Bonds16

About 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 157357374) has the molecular formula C80H62F5N7O9S and a molecular weight of 1392.47 g/mol. Its IUPAC name is 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID157357374
Molecular FormulaC80H62F5N7O9S
Molecular Weight1392.47 g/mol
Exact Mass1391.42
IUPAC Name4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-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)C=NC3.CC(C)(COC(F)F)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CS(=O)(=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C28H23F3N2O3.C28H22FN3O2.C24H17FN2O4S/c1-28(2,15-36-27(30)31)25-24(16-3-5-17(6-4-16)26(34)35)22-11-18-13-32-14-19(18)12-23(22)33(25)21-9-7-20(29)8-10-21;1-28(2,11-12-30)26-25(17-3-5-18(6-4-17)27(33)34)23-13-19-15-31-16-20(19)14-24(23)32(26)22-9-7-21(29)8-10-22;1-32(30,31)23-22(14-2-4-15(5-3-14)24(28)29)20-10-16-12-26-13-17(16)11-21(20)27(23)19-8-6-18(25)7-9-19/h3-12,14,27H,13,15H2,1-2H3,(H,34,35);3-10,13-14,16H,11,15H2,1-2H3,(H,33,34);2-11,13H,12H2,1H3,(H,28,29)
InChIKeyBIGAVKMVFOHBNN-UHFFFAOYSA-N
XLogP17.31
TPSA230.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.47
LogP ≤ 517.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 157357374) is 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-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)C=NC3.CC(C)(COC(F)F)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CS(=O)(=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.
What is the InChIKey of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is BIGAVKMVFOHBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O3.C28H22FN3O2.C24H17FN2O4S/c1-28(2,15-36-27(30)31)25-24(16-3-5-17(6-4-16)26(34)35)22-11-18-13-32-14-19(18)12-23(22)33(25)21-9-7-20(29)8-10-21;1-28(2,11-12-30)26-25(17-3-5-18(6-4-17)27(33)34)23-13-19-15-31-16-20(19)14-24(23)32(26)22-9-7-21(29)8-10-22;1-32(30,31)23-22(14-2-4-15(5-3-14)24(28)29)20-10-16-12-26-13-17(16)11-21(20)27(23)19-8-6-18(25)7-9-19/h3-12,14,27H,13,15H2,1-2H3,(H,34,35);3-10,13-14,16H,11,15H2,1-2H3,(H,33,34);2-11,13H,12H2,1H3,(H,28,29).
What are the key properties of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 1392.47 g/mol, XLogP of 17.31, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 157357374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).