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

C28H25FN2O4 — CID 159142490

IUPAC4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCCC(O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C28H25FN2O4/c1-3-28(34,16-35-2)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/h4-13,15,34H,3,14,16H2,1-2H3,(H,32,33)
InChIKeyLQTUHENBHXDOTK-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.31
Rot. Bonds7

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

4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 159142490) has the molecular formula C28H25FN2O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID159142490
Molecular FormulaC28H25FN2O4
Molecular Weight472.52 g/mol
Exact Mass472.18
IUPAC Name4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCCC(O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C28H25FN2O4/c1-3-28(34,16-35-2)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/h4-13,15,34H,3,14,16H2,1-2H3,(H,32,33)
InChIKeyLQTUHENBHXDOTK-UHFFFAOYSA-N
XLogP5.31
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 157357377
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
4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 174232973
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
4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid
CID 157053209
4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 171577809
4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 174232976
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
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-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid
CID 157342629

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 159142490) is 4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is CCC(O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is LQTUHENBHXDOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4/c1-3-28(34,16-35-2)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/h4-13,15,34H,3,14,16H2,1-2H3,(H,32,33).
What are the key properties of 4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 472.52 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 159142490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).