2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole

C23H22N6O — CID 154640022

IUPAC2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2[nH]c3ccc(-c4nnc(Cc5cnc[nH]5)o4)cc3c2C(C)C)ccn1
InChIInChI=1S/C23H22N6O/c1-13(2)21-18-9-16(23-29-28-20(30-23)10-17-11-24-12-26-17)4-5-19(18)27-22(21)15-6-7-25-14(3)8-15/h4-9,11-13,27H,10H2,1-3H3,(H,24,26)
InChIKeyQRXFSIKFSJFQLJ-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.03
Rot. Bonds5

About 2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole

2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole (PubChem CID 154640022) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole
PubChem CID154640022
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2[nH]c3ccc(-c4nnc(Cc5cnc[nH]5)o4)cc3c2C(C)C)ccn1
InChIInChI=1S/C23H22N6O/c1-13(2)21-18-9-16(23-29-28-20(30-23)10-17-11-24-12-26-17)4-5-19(18)27-22(21)15-6-7-25-14(3)8-15/h4-9,11-13,27H,10H2,1-3H3,(H,24,26)
InChIKeyQRXFSIKFSJFQLJ-UHFFFAOYSA-N
XLogP5.03
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole (CID 154640022) is 2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole is Cc1cc(-c2[nH]c3ccc(-c4nnc(Cc5cnc[nH]5)o4)cc3c2C(C)C)ccn1.
What is the InChIKey of 2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole?
The InChIKey is QRXFSIKFSJFQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-13(2)21-18-9-16(23-29-28-20(30-23)10-17-11-24-12-26-17)4-5-19(18)27-22(21)15-6-7-25-14(3)8-15/h4-9,11-13,27H,10H2,1-3H3,(H,24,26).
What are the key properties of 2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole?
2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole has a molecular weight of 398.47 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 154640022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).