4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid

C23H22FN3O2 — CID 19794654

IUPAC4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)n(Cc2ccc(-n3ccnc3)cc2)c2ccc(F)cc12
InChIInChI=1S/C23H22FN3O2/c1-16-20-13-18(24)7-10-22(20)27(21(16)3-2-4-23(28)29)14-17-5-8-19(9-6-17)26-12-11-25-15-26/h5-13,15H,2-4,14H2,1H3,(H,28,29)
InChIKeyIKUXLZMKZMPODR-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.73
Rot. Bonds7

About 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid

4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid (PubChem CID 19794654) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid
PubChem CID19794654
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)n(Cc2ccc(-n3ccnc3)cc2)c2ccc(F)cc12
InChIInChI=1S/C23H22FN3O2/c1-16-20-13-18(24)7-10-22(20)27(21(16)3-2-4-23(28)29)14-17-5-8-19(9-6-17)26-12-11-25-15-26/h5-13,15H,2-4,14H2,1H3,(H,28,29)
InChIKeyIKUXLZMKZMPODR-UHFFFAOYSA-N
XLogP4.73
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.73
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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Related Compounds

N-6022
CID 44623946
Dazmegrel
CID 53555
[4-(2-ethyl-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]acetic acid
CID 20887718
2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-3H-indol-3-yl]acetic acid
CID 10271773
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid
CID 10550633
3-[3-(Imidazol-1-ylmethyl)indol-1-yl]propanoic acid
CID 13594155
2-Imidazol-1-ylmethyl-3-methyl-1H-indole-5-carboxylic acid
CID 13663101
2-Imidazol-1-ylmethyl-1,3-dimethyl-1H-indole-5-carboxylic acid
CID 13663102
3-(2-Cyclopropyl-3-imidazol-1-ylmethyl-indol-1-yl)-propionic acid
CID 44343361
1-[4-(Aminocarbonyl)-2-methylphenyl]-5-[4-(2-ethyl-1h-imidazol-1-yl)phenyl]-1h-pyrrole-2-propanoic acid
CID 46174487
1-[4-(Aminocarbonyl)-2-methylphenyl]-5-[4-(2-methyl-1h-imidazol-1-yl)phenyl]-1h-pyrrole-2-propanoic acid
CID 46174540
Methyl 9-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57390253

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid?
The IUPAC name of 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid (CID 19794654) is 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid is Cc1c(CCCC(=O)O)n(Cc2ccc(-n3ccnc3)cc2)c2ccc(F)cc12.
What is the InChIKey of 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid?
The InChIKey is IKUXLZMKZMPODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-16-20-13-18(24)7-10-22(20)27(21(16)3-2-4-23(28)29)14-17-5-8-19(9-6-17)26-12-11-25-15-26/h5-13,15H,2-4,14H2,1H3,(H,28,29).
What are the key properties of 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid?
4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid has a molecular weight of 391.45 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoic acid is sourced from PubChem (CID 19794654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).