4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

C80H59F7N6O8 — CID 158360681

IUPAC4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1cccc(F)c1)C=NC3.O=C(O)c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)ccc1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)cc1F
InChIInChI=1S/2C28H21F3N2O3.C24H17FN2O2/c29-22-4-2-19(12-24(22)31)33-25-11-18-14-32-13-17(18)9-21(25)26(27(33)15-5-7-36-8-6-15)16-1-3-20(28(34)35)23(30)10-16;29-22-3-1-16(9-20(22)28(34)35)26-21-10-17-13-32-14-18(17)11-25(21)33(19-2-4-23(30)24(31)12-19)27(26)15-5-7-36-8-6-15;1-14-23(15-5-7-16(8-6-15)24(28)29)21-9-17-12-26-13-18(17)10-22(21)27(14)20-4-2-3-19(25)11-20/h2*1-4,9-12,14-15H,5-8,13H2,(H,34,35);2-11,13H,12H2,1H3,(H,28,29)
InChIKeyGTKWKIOUKOSDSF-UHFFFAOYSA-N
MW1365.37 g/mol
LogP17.85
Rot. Bonds11

About 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 158360681) has the molecular formula C80H59F7N6O8 and a molecular weight of 1365.37 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID158360681
Molecular FormulaC80H59F7N6O8
Molecular Weight1365.37 g/mol
Exact Mass1364.43
IUPAC Name4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1cccc(F)c1)C=NC3.O=C(O)c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)ccc1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)cc1F
InChIInChI=1S/2C28H21F3N2O3.C24H17FN2O2/c29-22-4-2-19(12-24(22)31)33-25-11-18-14-32-13-17(18)9-21(25)26(27(33)15-5-7-36-8-6-15)16-1-3-20(28(34)35)23(30)10-16;29-22-3-1-16(9-20(22)28(34)35)26-21-10-17-13-32-14-18(17)11-25(21)33(19-2-4-23(30)24(31)12-19)27(26)15-5-7-36-8-6-15;1-14-23(15-5-7-16(8-6-15)24(28)29)21-9-17-12-26-13-18(17)10-22(21)27(14)20-4-2-3-19(25)11-20/h2*1-4,9-12,14-15H,5-8,13H2,(H,34,35);2-11,13H,12H2,1H3,(H,28,29)
InChIKeyGTKWKIOUKOSDSF-UHFFFAOYSA-N
XLogP17.85
TPSA182.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.37
LogP ≤ 517.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-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-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 158360681) is 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is Cc1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1cccc(F)c1)C=NC3.O=C(O)c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)ccc1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)cc1F.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is GTKWKIOUKOSDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H21F3N2O3.C24H17FN2O2/c29-22-4-2-19(12-24(22)31)33-25-11-18-14-32-13-17(18)9-21(25)26(27(33)15-5-7-36-8-6-15)16-1-3-20(28(34)35)23(30)10-16;29-22-3-1-16(9-20(22)28(34)35)26-21-10-17-13-32-14-18(17)11-25(21)33(19-2-4-23(30)24(31)12-19)27(26)15-5-7-36-8-6-15;1-14-23(15-5-7-16(8-6-15)24(28)29)21-9-17-12-26-13-18(17)10-22(21)27(14)20-4-2-3-19(25)11-20/h2*1-4,9-12,14-15H,5-8,13H2,(H,34,35);2-11,13H,12H2,1H3,(H,28,29).
What are the key properties of 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 1365.37 g/mol, XLogP of 17.85, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;5-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-fluorobenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 158360681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).