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

C74H54F4N6O7 — CID 162081820

IUPAC3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1c(C)n(-c2cccc(F)c2)c2cc3c(cc12)CN=C3.Cc1c(-c2ccc(C(=O)O)cc2F)c2cc3c(cc2n1-c1cccc(F)c1)C=NC3.Cc1cc(C(=O)O)ccc1-c1c(C)n(-c2cccc(F)c2)c2cc3c(cc12)CN=C3
InChIInChI=1S/C25H19FN2O3.C25H19FN2O2.C24H16F2N2O2/c1-14-24(20-7-6-15(25(29)30)10-23(20)31-2)21-8-16-12-27-13-17(16)9-22(21)28(14)19-5-3-4-18(26)11-19;1-14-8-16(25(29)30)6-7-21(14)24-15(2)28(20-5-3-4-19(26)11-20)23-10-18-13-27-12-17(18)9-22(23)24;1-13-23(19-6-5-14(24(29)30)8-21(19)26)20-7-15-11-27-12-16(15)9-22(20)28(13)18-4-2-3-17(25)10-18/h3-11,13H,12H2,1-2H3,(H,29,30);3-11,13H,12H2,1-2H3,(H,29,30);2-10,12H,11H2,1H3,(H,29,30)
InChIKeyZCLDSVNSTLUDGT-UHFFFAOYSA-N
MW1215.27 g/mol
LogP16.58
Rot. Bonds10

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

3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid (PubChem CID 162081820) has the molecular formula C74H54F4N6O7 and a molecular weight of 1215.27 g/mol. Its IUPAC name is 3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid
PubChem CID162081820
Molecular FormulaC74H54F4N6O7
Molecular Weight1215.27 g/mol
Exact Mass1214.40
IUPAC Name3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1c(C)n(-c2cccc(F)c2)c2cc3c(cc12)CN=C3.Cc1c(-c2ccc(C(=O)O)cc2F)c2cc3c(cc2n1-c1cccc(F)c1)C=NC3.Cc1cc(C(=O)O)ccc1-c1c(C)n(-c2cccc(F)c2)c2cc3c(cc12)CN=C3
InChIInChI=1S/C25H19FN2O3.C25H19FN2O2.C24H16F2N2O2/c1-14-24(20-7-6-15(25(29)30)10-23(20)31-2)21-8-16-12-27-13-17(16)9-22(21)28(14)19-5-3-4-18(26)11-19;1-14-8-16(25(29)30)6-7-21(14)24-15(2)28(20-5-3-4-19(26)11-20)23-10-18-13-27-12-17(18)9-22(23)24;1-13-23(19-6-5-14(24(29)30)8-21(19)26)20-7-15-11-27-12-16(15)9-22(20)28(13)18-4-2-3-17(25)10-18/h3-11,13H,12H2,1-2H3,(H,29,30);3-11,13H,12H2,1-2H3,(H,29,30);2-10,12H,11H2,1H3,(H,29,30)
InChIKeyZCLDSVNSTLUDGT-UHFFFAOYSA-N
XLogP16.58
TPSA173.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.27
LogP ≤ 516.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid with MolForge

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Related Compounds

4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid
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4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
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4-(2,5-difluorophenyl)-3-methoxybenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid?
The IUPAC name of 3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid (CID 162081820) is 3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid?
The canonical SMILES for 3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid is COc1cc(C(=O)O)ccc1-c1c(C)n(-c2cccc(F)c2)c2cc3c(cc12)CN=C3.Cc1c(-c2ccc(C(=O)O)cc2F)c2cc3c(cc2n1-c1cccc(F)c1)C=NC3.Cc1cc(C(=O)O)ccc1-c1c(C)n(-c2cccc(F)c2)c2cc3c(cc12)CN=C3.
What is the InChIKey of 3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid?
The InChIKey is ZCLDSVNSTLUDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3.C25H19FN2O2.C24H16F2N2O2/c1-14-24(20-7-6-15(25(29)30)10-23(20)31-2)21-8-16-12-27-13-17(16)9-22(21)28(14)19-5-3-4-18(26)11-19;1-14-8-16(25(29)30)6-7-21(14)24-15(2)28(20-5-3-4-19(26)11-20)23-10-18-13-27-12-17(18)9-22(23)24;1-13-23(19-6-5-14(24(29)30)8-21(19)26)20-7-15-11-27-12-16(15)9-22(20)28(13)18-4-2-3-17(25)10-18/h3-11,13H,12H2,1-2H3,(H,29,30);3-11,13H,12H2,1-2H3,(H,29,30);2-10,12H,11H2,1H3,(H,29,30).
What are the key properties of 3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid?
3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid has a molecular weight of 1215.27 g/mol, XLogP of 16.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid is sourced from PubChem (CID 162081820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).