methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate

C29H27N3O4 — CID 66966783

About methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate

methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate (PubChem CID 66966783) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate
• PubChem CID: 66966783
• Molecular Formula: C29H27N3O4
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.20
• IUPAC Name: methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate
• SMILES: COC(=O)CCc1cc(C)c(-c2cc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)c(C)c1
• InChI: InChI=1S/C29H27N3O4/c1-17-13-19(5-12-26(33)35-4)14-18(2)27(17)25-15-21-6-7-22(16-24(21)30-25)29-32-31-28(36-29)20-8-10-23(34-3)11-9-20/h6-11,13-16,30H,5,12H2,1-4H3
• InChIKey: VZXHFQCQDFTVNI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate?

The IUPAC name of methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate (CID 66966783) is methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate.

What is the SMILES notation for methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate?

The canonical SMILES for methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate is COC(=O)CCc1cc(C)c(-c2cc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)c(C)c1.

What is the InChIKey of methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate?

The InChIKey is VZXHFQCQDFTVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-17-13-19(5-12-26(33)35-4)14-18(2)27(17)25-15-21-6-7-22(16-24(21)30-25)29-32-31-28(36-29)20-8-10-23(34-3)11-9-20/h6-11,13-16,30H,5,12H2,1-4H3.

What are the key properties of methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate?

methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate has a molecular weight of 481.55 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoate is sourced from PubChem (CID 66966783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).