tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

C32H44N2O4 — CID 121438194

About tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (PubChem CID 121438194) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• PubChem CID: 121438194
• Molecular Formula: C32H44N2O4
• Molecular Weight: 520.71 g/mol
• Exact Mass: 520.33
• IUPAC Name: tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• SMILES: Cc1ccc(C(CC(C)C)NC(=O)Cc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c(OC(C)C)c1
• InChI: InChI=1S/C32H44N2O4/c1-20(2)15-28(25-12-9-22(5)16-29(25)37-21(3)4)34-30(35)18-23-10-13-27-26(17-23)24(19-33-27)11-14-31(36)38-32(6,7)8/h9-10,12-13,16-17,19-21,28,33H,11,14-15,18H2,1-8H3,(H,34,35)
• InChIKey: RSLXKJNTVNMDHS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The IUPAC name of tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (CID 121438194) is tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The canonical SMILES for tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is Cc1ccc(C(CC(C)C)NC(=O)Cc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c(OC(C)C)c1.

What is the InChIKey of tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The InChIKey is RSLXKJNTVNMDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-20(2)15-28(25-12-9-22(5)16-29(25)37-21(3)4)34-30(35)18-23-10-13-27-26(17-23)24(19-33-27)11-14-31(36)38-32(6,7)8/h9-10,12-13,16-17,19-21,28,33H,11,14-15,18H2,1-8H3,(H,34,35).

What are the key properties of tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate has a molecular weight of 520.71 g/mol, XLogP of 6.98, 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-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).