4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid

C27H25FN6O3 — CID 25204072

IUPAC4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid
SMILESCc1nc(C2(CCCC(=O)O)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIInChI=1S/C27H25FN6O3/c1-15-30-26(34-37-15)27(12-4-7-23(35)36)24-19(18-5-2-3-6-20(18)31-24)13-21(33-27)25-29-14-22(32-25)16-8-10-17(28)11-9-16/h2-3,5-6,8-11,14,21,31,33H,4,7,12-13H2,1H3,(H,29,32)(H,35,36)/t21-,27?/m1/s1
InChIKeyTUVVAXVLGOUDPC-XJQHNOHDSA-N
MW500.53 g/mol
LogP4.77
Rot. Bonds7

About 4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid

4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid (PubChem CID 25204072) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid
PubChem CID25204072
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid
SMILESCc1nc(C2(CCCC(=O)O)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIInChI=1S/C27H25FN6O3/c1-15-30-26(34-37-15)27(12-4-7-23(35)36)24-19(18-5-2-3-6-20(18)31-24)13-21(33-27)25-29-14-22(32-25)16-8-10-17(28)11-9-16/h2-3,5-6,8-11,14,21,31,33H,4,7,12-13H2,1H3,(H,29,32)(H,35,36)/t21-,27?/m1/s1
InChIKeyTUVVAXVLGOUDPC-XJQHNOHDSA-N
XLogP4.77
TPSA132.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid?
The IUPAC name of 4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid (CID 25204072) is 4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid is Cc1nc(C2(CCCC(=O)O)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)no1.
What is the InChIKey of 4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid?
The InChIKey is TUVVAXVLGOUDPC-XJQHNOHDSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-15-30-26(34-37-15)27(12-4-7-23(35)36)24-19(18-5-2-3-6-20(18)31-24)13-21(33-27)25-29-14-22(32-25)16-8-10-17(28)11-9-16/h2-3,5-6,8-11,14,21,31,33H,4,7,12-13H2,1H3,(H,29,32)(H,35,36)/t21-,27?/m1/s1.
What are the key properties of 4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid?
4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid has a molecular weight of 500.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid is sourced from PubChem (CID 25204072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).