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

C25H26FN3O2 — CID 19794666

IUPACethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate
SMILESCCOC(=O)CCCc1c(C)c2cc(F)ccc2n1Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C25H26FN3O2/c1-3-31-25(30)6-4-5-23-18(2)22-15-20(26)9-12-24(22)29(23)16-19-7-10-21(11-8-19)28-14-13-27-17-28/h7-15,17H,3-6,16H2,1-2H3
InChIKeyUVRFXFVHRXWSGT-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.21
Rot. Bonds8

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

ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate (PubChem CID 19794666) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate
PubChem CID19794666
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Nameethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate
SMILESCCOC(=O)CCCc1c(C)c2cc(F)ccc2n1Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C25H26FN3O2/c1-3-31-25(30)6-4-5-23-18(2)22-15-20(26)9-12-24(22)29(23)16-19-7-10-21(11-8-19)28-14-13-27-17-28/h7-15,17H,3-6,16H2,1-2H3
InChIKeyUVRFXFVHRXWSGT-UHFFFAOYSA-N
XLogP5.21
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate?
The IUPAC name of ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate (CID 19794666) is ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate?
The canonical SMILES for ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate is CCOC(=O)CCCc1c(C)c2cc(F)ccc2n1Cc1ccc(-n2ccnc2)cc1.
What is the InChIKey of ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate?
The InChIKey is UVRFXFVHRXWSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-3-31-25(30)6-4-5-23-18(2)22-15-20(26)9-12-24(22)29(23)16-19-7-10-21(11-8-19)28-14-13-27-17-28/h7-15,17H,3-6,16H2,1-2H3.
What are the key properties of ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate?
ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate has a molecular weight of 419.50 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate is sourced from PubChem (CID 19794666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).