3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal

C28H33N5O4 — CID 166115256

About 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal

3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal (PubChem CID 166115256) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal.

Molecular Properties

• Compound Name: 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal
• PubChem CID: 166115256
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal
• SMILES: C=NC(C=O)Cc1nc(-c2ccc3c(c2)c(CC(C)(C)CO)c(-c2cccnc2C(C)O)n3CC)no1
• InChI: InChI=1S/C28H33N5O4/c1-6-33-23-10-9-18(27-31-24(37-32-27)13-19(15-34)29-5)12-21(23)22(14-28(3,4)16-35)26(33)20-8-7-11-30-25(20)17(2)36/h7-12,15,17,19,35-36H,5-6,13-14,16H2,1-4H3
• InChIKey: WMMWIGUVVGKJRX-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 126.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal?

The IUPAC name of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal (CID 166115256) is 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal.

What is the SMILES notation for 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal?

The canonical SMILES for 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal is C=NC(C=O)Cc1nc(-c2ccc3c(c2)c(CC(C)(C)CO)c(-c2cccnc2C(C)O)n3CC)no1.

What is the InChIKey of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal?

The InChIKey is WMMWIGUVVGKJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-6-33-23-10-9-18(27-31-24(37-32-27)13-19(15-34)29-5)12-21(23)22(14-28(3,4)16-35)26(33)20-8-7-11-30-25(20)17(2)36/h7-12,15,17,19,35-36H,5-6,13-14,16H2,1-4H3.

What are the key properties of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal?

3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal has a molecular weight of 503.60 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal is sourced from PubChem (CID 166115256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).