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

C84H73F5N6O9 — CID 158306359

IUPAC2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)c(F)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2F)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/2C28H24F2N2O3.C28H25FN2O3/c1-28(2,15-35-3)26-25(21-9-4-16(27(33)34)11-23(21)30)22-10-17-13-31-14-18(17)12-24(22)32(26)20-7-5-19(29)6-8-20;1-28(2,15-35-3)26-25(16-4-9-21(27(33)34)23(30)11-16)22-10-17-13-31-14-18(17)12-24(22)32(26)20-7-5-19(29)6-8-20;1-28(2,16-34-3)26-25(17-4-6-18(7-5-17)27(32)33)23-12-19-14-30-15-20(19)13-24(23)31(26)22-10-8-21(29)9-11-22/h2*4-12,14H,13,15H2,1-3H3,(H,33,34);4-13,15H,14,16H2,1-3H3,(H,32,33)
InChIKeyGNCYNRCBCYOVNU-UHFFFAOYSA-N
MW1405.53 g/mol
LogP18.25
Rot. Bonds18

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

2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 158306359) has the molecular formula C84H73F5N6O9 and a molecular weight of 1405.53 g/mol. Its IUPAC name is 2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID158306359
Molecular FormulaC84H73F5N6O9
Molecular Weight1405.53 g/mol
Exact Mass1404.54
IUPAC Name2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)c(F)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2F)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/2C28H24F2N2O3.C28H25FN2O3/c1-28(2,15-35-3)26-25(21-9-4-16(27(33)34)11-23(21)30)22-10-17-13-31-14-18(17)12-24(22)32(26)20-7-5-19(29)6-8-20;1-28(2,15-35-3)26-25(16-4-9-21(27(33)34)23(30)11-16)22-10-17-13-31-14-18(17)12-24(22)32(26)20-7-5-19(29)6-8-20;1-28(2,16-34-3)26-25(17-4-6-18(7-5-17)27(32)33)23-12-19-14-30-15-20(19)13-24(23)31(26)22-10-8-21(29)9-11-22/h2*4-12,14H,13,15H2,1-3H3,(H,33,34);4-13,15H,14,16H2,1-3H3,(H,32,33)
InChIKeyGNCYNRCBCYOVNU-UHFFFAOYSA-N
XLogP18.25
TPSA191.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.53
LogP ≤ 518.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-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-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 158306359) is 2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is COCC(C)(C)c1c(-c2ccc(C(=O)O)c(F)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2F)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.
What is the InChIKey of 2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is GNCYNRCBCYOVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H24F2N2O3.C28H25FN2O3/c1-28(2,15-35-3)26-25(21-9-4-16(27(33)34)11-23(21)30)22-10-17-13-31-14-18(17)12-24(22)32(26)20-7-5-19(29)6-8-20;1-28(2,15-35-3)26-25(16-4-9-21(27(33)34)23(30)11-16)22-10-17-13-31-14-18(17)12-24(22)32(26)20-7-5-19(29)6-8-20;1-28(2,16-34-3)26-25(17-4-6-18(7-5-17)27(32)33)23-12-19-14-30-15-20(19)13-24(23)31(26)22-10-8-21(29)9-11-22/h2*4-12,14H,13,15H2,1-3H3,(H,33,34);4-13,15H,14,16H2,1-3H3,(H,32,33).
What are the key properties of 2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 1405.53 g/mol, XLogP of 18.25, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-fluoro-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 158306359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).