tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate

C29H36N4O6 — CID 142615891

About tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate (PubChem CID 142615891) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate
• PubChem CID: 142615891
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate
• SMILES: C/C(=C\COCCOCCNC(=O)OC(C)(C)C)c1ccc2c3cccnc3n(C3CCC(=O)NC3=O)c2c1
• InChI: InChI=1S/C29H36N4O6/c1-19(11-14-37-16-17-38-15-13-31-28(36)39-29(2,3)4)20-7-8-21-22-6-5-12-30-26(22)33(24(21)18-20)23-9-10-25(34)32-27(23)35/h5-8,11-12,18,23H,9-10,13-17H2,1-4H3,(H,31,36)(H,32,34,35)/b19-11+
• InChIKey: HJWCTRMGUGTMQE-YBFXNURJSA-N
• XLogP: 4.13
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.13
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate (CID 142615891) is tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate is C/C(=C\COCCOCCNC(=O)OC(C)(C)C)c1ccc2c3cccnc3n(C3CCC(=O)NC3=O)c2c1.

What is the InChIKey of tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate?

The InChIKey is HJWCTRMGUGTMQE-YBFXNURJSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-19(11-14-37-16-17-38-15-13-31-28(36)39-29(2,3)4)20-7-8-21-22-6-5-12-30-26(22)33(24(21)18-20)23-9-10-25(34)32-27(23)35/h5-8,11-12,18,23H,9-10,13-17H2,1-4H3,(H,31,36)(H,32,34,35)/b19-11+.

What are the key properties of tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate has a molecular weight of 536.63 g/mol, XLogP of 4.13, 10 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-[(E)-3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]but-2-enoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 142615891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).