N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine

C28H28N4O2 — CID 143880436

About N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine

N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine (PubChem CID 143880436) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine.

Molecular Properties

• Compound Name: N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine
• PubChem CID: 143880436
• Molecular Formula: C28H28N4O2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.22
• IUPAC Name: N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine
• SMILES: CCNOc1cccc(-c2ccc(OCCCc3cccnc3)c3[nH]c4ncc(C)cc4c23)c1
• InChI: InChI=1S/C28H28N4O2/c1-3-31-34-22-10-4-9-21(16-22)23-11-12-25(33-14-6-8-20-7-5-13-29-18-20)27-26(23)24-15-19(2)17-30-28(24)32-27/h4-5,7,9-13,15-18,31H,3,6,8,14H2,1-2H3,(H,30,32)
• InChIKey: JLFVFDNUMVCABB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine?

The IUPAC name of N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine (CID 143880436) is N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine.

What is the SMILES notation for N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine?

The canonical SMILES for N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine is CCNOc1cccc(-c2ccc(OCCCc3cccnc3)c3[nH]c4ncc(C)cc4c23)c1.

What is the InChIKey of N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine?

The InChIKey is JLFVFDNUMVCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-3-31-34-22-10-4-9-21(16-22)23-11-12-25(33-14-6-8-20-7-5-13-29-18-20)27-26(23)24-15-19(2)17-30-28(24)32-27/h4-5,7,9-13,15-18,31H,3,6,8,14H2,1-2H3,(H,30,32).

What are the key properties of N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine?

N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine has a molecular weight of 452.56 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-methyl-8-(3-pyridin-3-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenoxy]ethanamine is sourced from PubChem (CID 143880436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).