3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole

C28H34N4O — CID 134330063

IUPAC3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(Cc5cc(C)on5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C28H34N4O/c1-17(2)27-25-15-22(21-8-10-32(11-9-21)16-24-14-20(5)33-31-24)6-7-26(25)30-28(27)23-12-18(3)29-19(4)13-23/h6-7,12-15,17,21,30H,8-11,16H2,1-5H3
InChIKeyATSKTKUNKGEHBU-UHFFFAOYSA-N
MW442.61 g/mol
LogP6.65
Rot. Bonds5

About 3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole

3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 134330063) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID134330063
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(Cc5cc(C)on5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C28H34N4O/c1-17(2)27-25-15-22(21-8-10-32(11-9-21)16-24-14-20(5)33-31-24)6-7-26(25)30-28(27)23-12-18(3)29-19(4)13-23/h6-7,12-15,17,21,30H,8-11,16H2,1-5H3
InChIKeyATSKTKUNKGEHBU-UHFFFAOYSA-N
XLogP6.65
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole (CID 134330063) is 3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole is Cc1cc(-c2[nH]c3ccc(C4CCN(Cc5cc(C)on5)CC4)cc3c2C(C)C)cc(C)n1.
What is the InChIKey of 3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is ATSKTKUNKGEHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-17(2)27-25-15-22(21-8-10-32(11-9-21)16-24-14-20(5)33-31-24)6-7-26(25)30-28(27)23-12-18(3)29-19(4)13-23/h6-7,12-15,17,21,30H,8-11,16H2,1-5H3.
What are the key properties of 3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 442.61 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 134330063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).