tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate

C28H32N4O6 — CID 138727458

About tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate (PubChem CID 138727458) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate
• PubChem CID: 138727458
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOCC#Cc1cccc2c1c1cccnc1n2C1CCC(=O)NC1=O
• InChI: InChI=1S/C28H32N4O6/c1-28(2,3)38-27(35)30-14-16-37-18-17-36-15-6-8-19-7-4-10-21-24(19)20-9-5-13-29-25(20)32(21)22-11-12-23(33)31-26(22)34/h4-5,7,9-10,13,22H,11-12,14-18H2,1-3H3,(H,30,35)(H,31,33,34)
• InChIKey: GTOLKWSOWNTJLA-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate (CID 138727458) is tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCC#Cc1cccc2c1c1cccnc1n2C1CCC(=O)NC1=O.

What is the InChIKey of tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate?

The InChIKey is GTOLKWSOWNTJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-28(2,3)38-27(35)30-14-16-37-18-17-36-15-6-8-19-7-4-10-21-24(19)20-9-5-13-29-25(20)32(21)22-11-12-23(33)31-26(22)34/h4-5,7,9-10,13,22H,11-12,14-18H2,1-3H3,(H,30,35)(H,31,33,34).

What are the key properties of tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate has a molecular weight of 520.59 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 138727458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).