2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid

C22H20FN3O2 — CID 67854963

IUPAC2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid
SMILESCc1c(CC(Cc2ccc(-n3ccnc3)cc2)C(=O)O)[nH]c2ccc(F)cc12
InChIInChI=1S/C22H20FN3O2/c1-14-19-12-17(23)4-7-20(19)25-21(14)11-16(22(27)28)10-15-2-5-18(6-3-15)26-9-8-24-13-26/h2-9,12-13,16,25H,10-11H2,1H3,(H,27,28)
InChIKeyHDVGMGGQEONKQP-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.29
Rot. Bonds6

About 2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid

2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid (PubChem CID 67854963) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid
PubChem CID67854963
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid
SMILESCc1c(CC(Cc2ccc(-n3ccnc3)cc2)C(=O)O)[nH]c2ccc(F)cc12
InChIInChI=1S/C22H20FN3O2/c1-14-19-12-17(23)4-7-20(19)25-21(14)11-16(22(27)28)10-15-2-5-18(6-3-15)26-9-8-24-13-26/h2-9,12-13,16,25H,10-11H2,1H3,(H,27,28)
InChIKeyHDVGMGGQEONKQP-UHFFFAOYSA-N
XLogP4.29
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid?
The IUPAC name of 2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid (CID 67854963) is 2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid is Cc1c(CC(Cc2ccc(-n3ccnc3)cc2)C(=O)O)[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid?
The InChIKey is HDVGMGGQEONKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-14-19-12-17(23)4-7-20(19)25-21(14)11-16(22(27)28)10-15-2-5-18(6-3-15)26-9-8-24-13-26/h2-9,12-13,16,25H,10-11H2,1H3,(H,27,28).
What are the key properties of 2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid?
2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid has a molecular weight of 377.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-imidazol-1-ylphenyl)propanoic acid is sourced from PubChem (CID 67854963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).