tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate

C35H43N3O4 — CID 10626864

About tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 10626864) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate
• PubChem CID: 10626864
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CON2C(C)(C)CCCC2(C)C)c2c1cc(OCc1ccccc1)c1ccc(C#N)cc21
• InChI: InChI=1S/C35H43N3O4/c1-33(2,3)42-32(39)37-21-26(23-41-38-34(4,5)16-11-17-35(38,6)7)31-28-18-25(20-36)14-15-27(28)30(19-29(31)37)40-22-24-12-9-8-10-13-24/h8-10,12-15,18-19,26H,11,16-17,21-23H2,1-7H3
• InChIKey: GZBYPLNSZWWVBJ-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 75.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate?

The IUPAC name of tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 10626864) is tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate.

What is the SMILES notation for tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate?

The canonical SMILES for tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate is CC(C)(C)OC(=O)N1CC(CON2C(C)(C)CCCC2(C)C)c2c1cc(OCc1ccccc1)c1ccc(C#N)cc21.

What is the InChIKey of tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate?

The InChIKey is GZBYPLNSZWWVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-33(2,3)42-32(39)37-21-26(23-41-38-34(4,5)16-11-17-35(38,6)7)31-28-18-25(20-36)14-15-27(28)30(19-29(31)37)40-22-24-12-9-8-10-13-24/h8-10,12-15,18-19,26H,11,16-17,21-23H2,1-7H3.

What are the key properties of tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate?

tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 569.75 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 10626864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).