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

C28H25N5O — CID 154640068

IUPAC2-(1H-indol-3-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2[nH]c3ccc(-c4nnc(Cc5c[nH]c6ccccc56)o4)cc3c2C(C)C)ccn1
InChIInChI=1S/C28H25N5O/c1-16(2)26-22-13-19(8-9-24(22)31-27(26)18-10-11-29-17(3)12-18)28-33-32-25(34-28)14-20-15-30-23-7-5-4-6-21(20)23/h4-13,15-16,30-31H,14H2,1-3H3
InChIKeyLEMGIZHDPZGIQO-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.78
Rot. Bonds5

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

2-(1H-indol-3-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole (PubChem CID 154640068) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole
PubChem CID154640068
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name2-(1H-indol-3-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2[nH]c3ccc(-c4nnc(Cc5c[nH]c6ccccc56)o4)cc3c2C(C)C)ccn1
InChIInChI=1S/C28H25N5O/c1-16(2)26-22-13-19(8-9-24(22)31-27(26)18-10-11-29-17(3)12-18)28-33-32-25(34-28)14-20-15-30-23-7-5-4-6-21(20)23/h4-13,15-16,30-31H,14H2,1-3H3
InChIKeyLEMGIZHDPZGIQO-UHFFFAOYSA-N
XLogP6.78
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-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-indol-3-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole (CID 154640068) is 2-(1H-indol-3-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-indol-3-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-indol-3-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(Cc5c[nH]c6ccccc56)o4)cc3c2C(C)C)ccn1.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole?
The InChIKey is LEMGIZHDPZGIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O/c1-16(2)26-22-13-19(8-9-24(22)31-27(26)18-10-11-29-17(3)12-18)28-33-32-25(34-28)14-20-15-30-23-7-5-4-6-21(20)23/h4-13,15-16,30-31H,14H2,1-3H3.
What are the key properties of 2-(1H-indol-3-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole?
2-(1H-indol-3-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole has a molecular weight of 447.54 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-5-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 154640068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).