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

C28H23F3N2O3 — CID 157357377

IUPAC4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC(C)(COC(F)F)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C28H23F3N2O3/c1-28(2,15-36-27(30)31)25-24(16-3-5-17(6-4-16)26(34)35)22-11-18-13-32-14-19(18)12-23(22)33(25)21-9-7-20(29)8-10-21/h3-12,14,27H,13,15H2,1-2H3,(H,34,35)
InChIKeyOIJAXHKHWNWAOE-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.58
Rot. Bonds7

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

4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 157357377) has the molecular formula C28H23F3N2O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID157357377
Molecular FormulaC28H23F3N2O3
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC(C)(COC(F)F)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C28H23F3N2O3/c1-28(2,15-36-27(30)31)25-24(16-3-5-17(6-4-16)26(34)35)22-11-18-13-32-14-19(18)12-23(22)33(25)21-9-7-20(29)8-10-21/h3-12,14,27H,13,15H2,1-2H3,(H,34,35)
InChIKeyOIJAXHKHWNWAOE-UHFFFAOYSA-N
XLogP6.58
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 159142490
5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid
CID 157293236
2-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanamide
CID 157297964
2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 158042042
2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol
CID 157273680
4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid
CID 157053209
4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160913493
5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid
CID 157342629
N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 159950332
4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285013
5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylpyridine-2-carboxylic acid
CID 158152956
4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(cyanomethyl)cyclopropyl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[3-(cyanomethyl)oxetan-3-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-[4-[2-(3-ethyloxetan-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 158492955

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 157357377) is 4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is CC(C)(COC(F)F)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.
What is the InChIKey of 4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is OIJAXHKHWNWAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O3/c1-28(2,15-36-27(30)31)25-24(16-3-5-17(6-4-16)26(34)35)22-11-18-13-32-14-19(18)12-23(22)33(25)21-9-7-20(29)8-10-21/h3-12,14,27H,13,15H2,1-2H3,(H,34,35).
What are the key properties of 4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 492.50 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 157357377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).