3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole

C24H20FN5O — CID 25204215

IUPAC3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(C2N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIInChI=1S/C24H20FN5O/c1-13-10-19(30-31-13)23-22-17(16-4-2-3-5-18(16)27-22)11-20(28-23)24-26-12-21(29-24)14-6-8-15(25)9-7-14/h2-10,12,20,23,27-28H,11H2,1H3,(H,26,29)/t20-,23?/m1/s1
InChIKeyOJPKUBXADUDOFD-PPUHSXQSSA-N
MW413.46 g/mol
LogP4.97
Rot. Bonds3

About 3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole

3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole (PubChem CID 25204215) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole
PubChem CID25204215
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(C2N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIInChI=1S/C24H20FN5O/c1-13-10-19(30-31-13)23-22-17(16-4-2-3-5-18(16)27-22)11-20(28-23)24-26-12-21(29-24)14-6-8-15(25)9-7-14/h2-10,12,20,23,27-28H,11H2,1H3,(H,26,29)/t20-,23?/m1/s1
InChIKeyOJPKUBXADUDOFD-PPUHSXQSSA-N
XLogP4.97
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.97
H-Bond Donors ≤ 53
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-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole (CID 25204215) is 3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole is Cc1cc(C2N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)no1.
What is the InChIKey of 3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole?
The InChIKey is OJPKUBXADUDOFD-PPUHSXQSSA-N. The full InChI is InChI=1S/C24H20FN5O/c1-13-10-19(30-31-13)23-22-17(16-4-2-3-5-18(16)27-22)11-20(28-23)24-26-12-21(29-24)14-6-8-15(25)9-7-14/h2-10,12,20,23,27-28H,11H2,1H3,(H,26,29)/t20-,23?/m1/s1.
What are the key properties of 3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole?
3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole has a molecular weight of 413.46 g/mol, XLogP of 4.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 25204215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).