N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine

C27H26N4O — CID 122689360

About N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine

N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine (PubChem CID 122689360) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
• PubChem CID: 122689360
• Molecular Formula: C27H26N4O
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.21
• IUPAC Name: N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
• SMILES: CCOc1cccc([C@@H](C)Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c1
• InChI: InChI=1S/C27H26N4O/c1-4-32-23-7-5-6-20(14-23)18(2)30-22-16-24(27-25(17-22)28-11-12-29-27)21-9-8-19-10-13-31(3)26(19)15-21/h5-18,30H,4H2,1-3H3/t18-/m1/s1
• InChIKey: ZJNDOMMCEUNAGG-GOSISDBHSA-N
• XLogP: 6.36
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?

The IUPAC name of N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine (CID 122689360) is N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine.

What is the SMILES notation for N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?

The canonical SMILES for N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine is CCOc1cccc([C@@H](C)Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c1.

What is the InChIKey of N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?

The InChIKey is ZJNDOMMCEUNAGG-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26N4O/c1-4-32-23-7-5-6-20(14-23)18(2)30-22-16-24(27-25(17-22)28-11-12-29-27)21-9-8-19-10-13-31(3)26(19)15-21/h5-18,30H,4H2,1-3H3/t18-/m1/s1.

What are the key properties of N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?

N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine has a molecular weight of 422.53 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine is sourced from PubChem (CID 122689360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).