tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

C30H40N2O4 — CID 121438149

About tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (PubChem CID 121438149) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• PubChem CID: 121438149
• Molecular Formula: C30H40N2O4
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.30
• IUPAC Name: tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• SMILES: CCOc1ccccc1C(CC(C)C)NC(=O)Cc1ccc2[nH]cc(CCC(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C30H40N2O4/c1-7-35-27-11-9-8-10-23(27)26(16-20(2)3)32-28(33)18-21-12-14-25-24(17-21)22(19-31-25)13-15-29(34)36-30(4,5)6/h8-12,14,17,19-20,26,31H,7,13,15-16,18H2,1-6H3,(H,32,33)
• InChIKey: BWVORUCCHOQUPL-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The IUPAC name of tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (CID 121438149) is tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The canonical SMILES for tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is CCOc1ccccc1C(CC(C)C)NC(=O)Cc1ccc2[nH]cc(CCC(=O)OC(C)(C)C)c2c1.

What is the InChIKey of tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The InChIKey is BWVORUCCHOQUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-7-35-27-11-9-8-10-23(27)26(16-20(2)3)32-28(33)18-21-12-14-25-24(17-21)22(19-31-25)13-15-29(34)36-30(4,5)6/h8-12,14,17,19-20,26,31H,7,13,15-16,18H2,1-6H3,(H,32,33).

What are the key properties of tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate has a molecular weight of 492.66 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-[[1-(2-ethoxyphenyl)-3-methylbutyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).