3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid

C22H20FN3O2 — CID 19794659

IUPAC3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid
SMILESCc1c(CCC(=O)O)n(Cc2cccc(-n3ccnc3)c2)c2ccc(F)cc12
InChIInChI=1S/C22H20FN3O2/c1-15-19-12-17(23)5-6-21(19)26(20(15)7-8-22(27)28)13-16-3-2-4-18(11-16)25-10-9-24-14-25/h2-6,9-12,14H,7-8,13H2,1H3,(H,27,28)
InChIKeyVKULIBQCBFENDO-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.34
Rot. Bonds6

About 3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid

3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid (PubChem CID 19794659) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid
PubChem CID19794659
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid
SMILESCc1c(CCC(=O)O)n(Cc2cccc(-n3ccnc3)c2)c2ccc(F)cc12
InChIInChI=1S/C22H20FN3O2/c1-15-19-12-17(23)5-6-21(19)26(20(15)7-8-22(27)28)13-16-3-2-4-18(11-16)25-10-9-24-14-25/h2-6,9-12,14H,7-8,13H2,1H3,(H,27,28)
InChIKeyVKULIBQCBFENDO-UHFFFAOYSA-N
XLogP4.34
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid (CID 19794659) is 3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid is Cc1c(CCC(=O)O)n(Cc2cccc(-n3ccnc3)c2)c2ccc(F)cc12.
What is the InChIKey of 3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid?
The InChIKey is VKULIBQCBFENDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-15-19-12-17(23)5-6-21(19)26(20(15)7-8-22(27)28)13-16-3-2-4-18(11-16)25-10-9-24-14-25/h2-6,9-12,14H,7-8,13H2,1H3,(H,27,28).
What are the key properties of 3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid?
3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid has a molecular weight of 377.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid is sourced from PubChem (CID 19794659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).