tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

C32H42N4O3 — CID 68807958

About tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 68807958) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
• PubChem CID: 68807958
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
• SMILES: CCN(CC)Cc1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2
• InChI: InChI=1S/C32H42N4O3/c1-6-34(7-2)21-23-16-25-19-33-30(37)29(25)26(17-23)28-18-24-15-22(20-35-13-9-8-10-14-35)11-12-27(24)36(28)31(38)39-32(3,4)5/h11-12,15-18H,6-10,13-14,19-21H2,1-5H3,(H,33,37)
• InChIKey: FTJCUJMJLJLLHG-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 68807958) is tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is CCN(CC)Cc1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2.

What is the InChIKey of tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

The InChIKey is FTJCUJMJLJLLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-6-34(7-2)21-23-16-25-19-33-30(37)29(25)26(17-23)28-18-24-15-22(20-35-13-9-8-10-14-35)11-12-27(24)36(28)31(38)39-32(3,4)5/h11-12,15-18H,6-10,13-14,19-21H2,1-5H3,(H,33,37).

What are the key properties of tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 530.71 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 68807958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).