tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C29H37N5O6 — CID 162742354

About tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 162742354) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 162742354
• Molecular Formula: C29H37N5O6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)c1ccnc(Cn2ccc3ccc(C#N)cc32)c1
• InChI: InChI=1S/C29H37N5O6/c1-29(2,3)40-28(36)33-10-13-38-15-17-39-16-14-37-12-9-32-27(35)24-6-8-31-25(19-24)21-34-11-7-23-5-4-22(20-30)18-26(23)34/h4-8,11,18-19H,9-10,12-17,21H2,1-3H3,(H,32,35)(H,33,36)
• InChIKey: NWIKYMACFBJEGH-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 136.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 162742354) is tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)c1ccnc(Cn2ccc3ccc(C#N)cc32)c1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is NWIKYMACFBJEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-29(2,3)40-28(36)33-10-13-38-15-17-39-16-14-37-12-9-32-27(35)24-6-8-31-25(19-24)21-34-11-7-23-5-4-22(20-30)18-26(23)34/h4-8,11,18-19H,9-10,12-17,21H2,1-3H3,(H,32,35)(H,33,36).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 551.64 g/mol, XLogP of 3.26, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[[2-[(6-cyanoindol-1-yl)methyl]pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 162742354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).