tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate

C30H39FN4O5 — CID 169192911

About tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate

tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate (PubChem CID 169192911) has the molecular formula C30H39FN4O5 and a molecular weight of 554.66 g/mol. Its IUPAC name is tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate
• PubChem CID: 169192911
• Molecular Formula: C30H39FN4O5
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate
• SMILES: COCCN(CCC(=O)OC(C)(C)C)Cc1ccc2c(c1)CCN2c1noc(-c2ccc(OC(C)C)cc2F)n1
• InChI: InChI=1S/C30H39FN4O5/c1-20(2)38-23-8-9-24(25(31)18-23)28-32-29(33-40-28)35-14-11-22-17-21(7-10-26(22)35)19-34(15-16-37-6)13-12-27(36)39-30(3,4)5/h7-10,17-18,20H,11-16,19H2,1-6H3
• InChIKey: AQTGYTMMITWCIP-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 90.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate?

The IUPAC name of tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate (CID 169192911) is tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate?

The canonical SMILES for tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC(C)(C)C)Cc1ccc2c(c1)CCN2c1noc(-c2ccc(OC(C)C)cc2F)n1.

What is the InChIKey of tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate?

The InChIKey is AQTGYTMMITWCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O5/c1-20(2)38-23-8-9-24(25(31)18-23)28-32-29(33-40-28)35-14-11-22-17-21(7-10-26(22)35)19-34(15-16-37-6)13-12-27(36)39-30(3,4)5/h7-10,17-18,20H,11-16,19H2,1-6H3.

What are the key properties of tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate?

tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate has a molecular weight of 554.66 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-[5-(2-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 169192911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).