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

C84H65F7N6O9 — CID 158226056

IUPAC2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)c(F)c1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1F
InChIInChI=1S/C28H21F3N2O3.2C28H22F2N2O3/c29-18-1-3-19(4-2-18)33-23-12-17-14-32-13-16(17)11-22(23)24(27(33)15-7-9-36-10-8-15)20-5-6-21(28(34)35)26(31)25(20)30;29-20-2-4-21(5-3-20)32-25-13-19-15-31-14-18(19)11-23(25)26(27(32)16-7-9-35-10-8-16)22-6-1-17(28(33)34)12-24(22)30;29-20-2-4-21(5-3-20)32-25-13-19-15-31-14-18(19)11-23(25)26(27(32)16-7-9-35-10-8-16)17-1-6-22(28(33)34)24(30)12-17/h1-6,11-12,14-15H,7-10,13H2,(H,34,35);2*1-6,11-13,15-16H,7-10,14H2,(H,33,34)
InChIKeyGDUTXXUOHLKNGN-UHFFFAOYSA-N
MW1435.46 g/mol
LogP18.44
Rot. Bonds12

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

2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 158226056) has the molecular formula C84H65F7N6O9 and a molecular weight of 1435.46 g/mol. Its IUPAC name is 2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID158226056
Molecular FormulaC84H65F7N6O9
Molecular Weight1435.46 g/mol
Exact Mass1434.47
IUPAC Name2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)c(F)c1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1F
InChIInChI=1S/C28H21F3N2O3.2C28H22F2N2O3/c29-18-1-3-19(4-2-18)33-23-12-17-14-32-13-16(17)11-22(23)24(27(33)15-7-9-36-10-8-15)20-5-6-21(28(34)35)26(31)25(20)30;29-20-2-4-21(5-3-20)32-25-13-19-15-31-14-18(19)11-23(25)26(27(32)16-7-9-35-10-8-16)22-6-1-17(28(33)34)12-24(22)30;29-20-2-4-21(5-3-20)32-25-13-19-15-31-14-18(19)11-23(25)26(27(32)16-7-9-35-10-8-16)17-1-6-22(28(33)34)24(30)12-17/h1-6,11-12,14-15H,7-10,13H2,(H,34,35);2*1-6,11-13,15-16H,7-10,14H2,(H,33,34)
InChIKeyGDUTXXUOHLKNGN-UHFFFAOYSA-N
XLogP18.44
TPSA191.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.46
LogP ≤ 518.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-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 2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 158226056) is 2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)c(F)c1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1F.
What is the InChIKey of 2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is GDUTXXUOHLKNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O3.2C28H22F2N2O3/c29-18-1-3-19(4-2-18)33-23-12-17-14-32-13-16(17)11-22(23)24(27(33)15-7-9-36-10-8-15)20-5-6-21(28(34)35)26(31)25(20)30;29-20-2-4-21(5-3-20)32-25-13-19-15-31-14-18(19)11-23(25)26(27(32)16-7-9-35-10-8-16)22-6-1-17(28(33)34)12-24(22)30;29-20-2-4-21(5-3-20)32-25-13-19-15-31-14-18(19)11-23(25)26(27(32)16-7-9-35-10-8-16)17-1-6-22(28(33)34)24(30)12-17/h1-6,11-12,14-15H,7-10,13H2,(H,34,35);2*1-6,11-13,15-16H,7-10,14H2,(H,33,34).
What are the key properties of 2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 1435.46 g/mol, XLogP of 18.44, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 158226056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).