2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid

C82H67F7N6O6 — CID 159513220

IUPAC2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(F)(F)F)c(C(=O)O)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc(F)c1C(=O)O.Cc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3
InChIInChI=1S/C28H25FN2O2.C27H20F4N2O2.C27H22F2N2O2/c1-16(2)28-27(23-10-18(11-26(32)33)5-4-17(23)3)24-12-19-14-30-15-20(19)13-25(24)31(28)22-8-6-21(29)7-9-22;1-14(2)25-24(15-3-8-22(27(29,30)31)20(9-15)26(34)35)21-10-16-12-32-13-17(16)11-23(21)33(25)19-6-4-18(28)5-7-19;1-14(2)26-25(16-8-15(3)24(27(32)33)22(29)10-16)21-9-17-12-30-13-18(17)11-23(21)31(26)20-6-4-19(28)5-7-20/h4-10,12-13,15-16H,11,14H2,1-3H3,(H,32,33);3-11,13-14H,12H2,1-2H3,(H,34,35);4-11,13-14H,12H2,1-3H3,(H,32,33)
InChIKeyMAWCFYMPQOXFMY-UHFFFAOYSA-N
MW1365.46 g/mol
LogP20.28
Rot. Bonds13

About 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid

2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 159513220) has the molecular formula C82H67F7N6O6 and a molecular weight of 1365.46 g/mol. Its IUPAC name is 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID159513220
Molecular FormulaC82H67F7N6O6
Molecular Weight1365.46 g/mol
Exact Mass1364.50
IUPAC Name2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(F)(F)F)c(C(=O)O)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc(F)c1C(=O)O.Cc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3
InChIInChI=1S/C28H25FN2O2.C27H20F4N2O2.C27H22F2N2O2/c1-16(2)28-27(23-10-18(11-26(32)33)5-4-17(23)3)24-12-19-14-30-15-20(19)13-25(24)31(28)22-8-6-21(29)7-9-22;1-14(2)25-24(15-3-8-22(27(29,30)31)20(9-15)26(34)35)21-10-16-12-32-13-17(16)11-23(21)33(25)19-6-4-18(28)5-7-19;1-14(2)26-25(16-8-15(3)24(27(32)33)22(29)10-16)21-9-17-12-30-13-18(17)11-23(21)31(26)20-6-4-19(28)5-7-20/h4-10,12-13,15-16H,11,14H2,1-3H3,(H,32,33);3-11,13-14H,12H2,1-2H3,(H,34,35);4-11,13-14H,12H2,1-3H3,(H,32,33)
InChIKeyMAWCFYMPQOXFMY-UHFFFAOYSA-N
XLogP20.28
TPSA163.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001365.46
LogP ≤ 520.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 56589588
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682149
2-[3-(4-Methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
CID 164609218
2-[1-(Naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
CID 164628235
3-[[6-[1-[(4-Phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682150
3-Fluoro-5-[[6-(5-fluoro-1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 145998996
3-Fluoro-5-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 145999001
CID 146000747
CID 146000747
3-[[6-[1-(4-Fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 71592578
3-[[6-[1-[[3-(Trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998762

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid (CID 159513220) is 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid is CC(C)c1c(-c2ccc(C(F)(F)F)c(C(=O)O)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc(F)c1C(=O)O.Cc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3.
What is the InChIKey of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is MAWCFYMPQOXFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2.C27H20F4N2O2.C27H22F2N2O2/c1-16(2)28-27(23-10-18(11-26(32)33)5-4-17(23)3)24-12-19-14-30-15-20(19)13-25(24)31(28)22-8-6-21(29)7-9-22;1-14(2)25-24(15-3-8-22(27(29,30)31)20(9-15)26(34)35)21-10-16-12-32-13-17(16)11-23(21)33(25)19-6-4-18(28)5-7-19;1-14(2)26-25(16-8-15(3)24(27(32)33)22(29)10-16)21-9-17-12-30-13-18(17)11-23(21)31(26)20-6-4-19(28)5-7-20/h4-10,12-13,15-16H,11,14H2,1-3H3,(H,32,33);3-11,13-14H,12H2,1-2H3,(H,34,35);4-11,13-14H,12H2,1-3H3,(H,32,33).
What are the key properties of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid?
2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 1365.46 g/mol, XLogP of 20.28, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 159513220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).