3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid

C23H22F2N2O2 — CID 157496698

IUPAC3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid
SMILESCc1cc(-n2c(C(C)C)c(CCC(=O)O)c3c(F)c4c(cc32)C=NC4)ccc1F
InChIInChI=1S/C23H22F2N2O2/c1-12(2)23-16(5-7-20(28)29)21-19(9-14-10-26-11-17(14)22(21)25)27(23)15-4-6-18(24)13(3)8-15/h4,6,8-10,12H,5,7,11H2,1-3H3,(H,28,29)
InChIKeyWOMXUNVFSVTMSE-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.29
Rot. Bonds5

About 3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid

3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid (PubChem CID 157496698) has the molecular formula C23H22F2N2O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid
PubChem CID157496698
Molecular FormulaC23H22F2N2O2
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid
SMILESCc1cc(-n2c(C(C)C)c(CCC(=O)O)c3c(F)c4c(cc32)C=NC4)ccc1F
InChIInChI=1S/C23H22F2N2O2/c1-12(2)23-16(5-7-20(28)29)21-19(9-14-10-26-11-17(14)22(21)25)27(23)15-4-6-18(24)13(3)8-15/h4,6,8-10,12H,5,7,11H2,1-3H3,(H,28,29)
InChIKeyWOMXUNVFSVTMSE-UHFFFAOYSA-N
XLogP5.29
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid?
The IUPAC name of 3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid (CID 157496698) is 3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid is Cc1cc(-n2c(C(C)C)c(CCC(=O)O)c3c(F)c4c(cc32)C=NC4)ccc1F.
What is the InChIKey of 3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid?
The InChIKey is WOMXUNVFSVTMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O2/c1-12(2)23-16(5-7-20(28)29)21-19(9-14-10-26-11-17(14)22(21)25)27(23)15-4-6-18(24)13(3)8-15/h4,6,8-10,12H,5,7,11H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid?
3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid has a molecular weight of 396.44 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid is sourced from PubChem (CID 157496698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).